2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C23H33N5O3 — CID 136665489

IUPAC2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1CN1CCOCC1
InChIInChI=1S/C23H33N5O3/c1-26(2)23-24-20-7-9-27(8-6-19(20)22(29)25-23)15-17-4-5-21(30-3)18(14-17)16-28-10-12-31-13-11-28/h4-5,14H,6-13,15-16H2,1-3H3,(H,24,25,29)
InChIKeyDOILANOYEWHIDI-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.28
Rot. Bonds6

About 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665489) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665489
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1CN1CCOCC1
InChIInChI=1S/C23H33N5O3/c1-26(2)23-24-20-7-9-27(8-6-19(20)22(29)25-23)15-17-4-5-21(30-3)18(14-17)16-28-10-12-31-13-11-28/h4-5,14H,6-13,15-16H2,1-3H3,(H,24,25,29)
InChIKeyDOILANOYEWHIDI-UHFFFAOYSA-N
XLogP1.28
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665489) is 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1CN1CCOCC1.
What is the InChIKey of 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is DOILANOYEWHIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-26(2)23-24-20-7-9-27(8-6-19(20)22(29)25-23)15-17-4-5-21(30-3)18(14-17)16-28-10-12-31-13-11-28/h4-5,14H,6-13,15-16H2,1-3H3,(H,24,25,29).
What are the key properties of 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 427.55 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).