8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

C23H32N6O2 — CID 167226318

IUPAC8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN([C@H](C)c1ccc(CN3CCCC3)cc1)C(=O)N2
InChIInChI=1S/C23H32N6O2/c1-3-4-13-31-22-25-19-15-29(23(30)26-20(19)21(24)27-22)16(2)18-9-7-17(8-10-18)14-28-11-5-6-12-28/h7-10,16H,3-6,11-15H2,1-2H3,(H,26,30)(H2,24,25,27)/t16-/m1/s1
InChIKeyTUKUQRXZXAORQN-MRXNPFEDSA-N
MW424.55 g/mol
LogP3.94
Rot. Bonds8

About 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 167226318) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID167226318
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN([C@H](C)c1ccc(CN3CCCC3)cc1)C(=O)N2
InChIInChI=1S/C23H32N6O2/c1-3-4-13-31-22-25-19-15-29(23(30)26-20(19)21(24)27-22)16(2)18-9-7-17(8-10-18)14-28-11-5-6-12-28/h7-10,16H,3-6,11-15H2,1-2H3,(H,26,30)(H2,24,25,27)/t16-/m1/s1
InChIKeyTUKUQRXZXAORQN-MRXNPFEDSA-N
XLogP3.94
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-6,7-dihydro-5H-pteridin-4-amine
CID 126581989
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172
8-amino-6-butoxy-3-[[4-(diethylaminomethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226774
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
8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 164596717
4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 164596630

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 167226318) is 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc(N)c2c(n1)CN([C@H](C)c1ccc(CN3CCCC3)cc1)C(=O)N2.
What is the InChIKey of 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is TUKUQRXZXAORQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-4-13-31-22-25-19-15-29(23(30)26-20(19)21(24)27-22)16(2)18-9-7-17(8-10-18)14-28-11-5-6-12-28/h7-10,16H,3-6,11-15H2,1-2H3,(H,26,30)(H2,24,25,27)/t16-/m1/s1.
What are the key properties of 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 424.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 167226318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).