4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

C25H35N5O2 — CID 157212091

IUPAC4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CCC(=O)C2
InChIInChI=1S/C25H35N5O2/c1-2-3-14-32-25-27-23(26)22-16-21(31)10-13-30(24(22)28-25)18-20-9-7-8-19(15-20)17-29-11-5-4-6-12-29/h7-9,15H,2-6,10-14,16-18H2,1H3,(H2,26,27,28)
InChIKeyMPQLJLBMNYISLC-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.75
Rot. Bonds8

About 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one

4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (PubChem CID 157212091) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
PubChem CID157212091
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CCC(=O)C2
InChIInChI=1S/C25H35N5O2/c1-2-3-14-32-25-27-23(26)22-16-21(31)10-13-30(24(22)28-25)18-20-9-7-8-19(15-20)17-29-11-5-4-6-12-29/h7-9,15H,2-6,10-14,16-18H2,1H3,(H2,26,27,28)
InChIKeyMPQLJLBMNYISLC-UHFFFAOYSA-N
XLogP3.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-butoxy-9-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 158506418
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149468183
4-amino-2-butoxy-9-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrimido[4,5-b]azepin-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,7-dihydropyrimido[4,5-b]azepine-8,1'-cyclopropane]-6-one;4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b]azepine-7,1'-cyclopropane]-6-one
CID 160931123
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 59359802
CID 159396456
CID 159396456
4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
CID 159239678
4-amino-2-butoxy-7-methylidene-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;2-butoxy-6-methylidene-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-(2-methoxyethoxy)-6-methylidene-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
CID 160775509
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione
CID 163936118
4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
4-amino-2-butoxy-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-ethoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-[(2S)-pentan-2-yl]oxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-[(2S)-pentan-2-yl]oxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-[(2R)-pentan-2-yl]oxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydro-3H-pyrido[2,3-d]pyrimidine-2,6-dione
CID 157390511

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?
The IUPAC name of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one (CID 157212091) is 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?
The canonical SMILES for 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCCC3)c1)CCC(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?
The InChIKey is MPQLJLBMNYISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-2-3-14-32-25-27-23(26)22-16-21(31)10-13-30(24(22)28-25)18-20-9-7-8-19(15-20)17-29-11-5-4-6-12-29/h7-9,15H,2-6,10-14,16-18H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one?
4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one has a molecular weight of 437.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one is sourced from PubChem (CID 157212091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).