7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C21H28N4O4 — CID 136735468

IUPAC7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c(OC)c1
InChIInChI=1S/C21H28N4O4/c1-27-16-4-3-15(19(13-16)28-2)14-24-7-5-17-18(6-8-24)22-21(23-20(17)26)25-9-11-29-12-10-25/h3-4,13H,5-12,14H2,1-2H3,(H,22,23,26)
InChIKeyVPNGVUJLABPXAI-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.22
Rot. Bonds5

About 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136735468) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136735468
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c(OC)c1
InChIInChI=1S/C21H28N4O4/c1-27-16-4-3-15(19(13-16)28-2)14-24-7-5-17-18(6-8-24)22-21(23-20(17)26)25-9-11-29-12-10-25/h3-4,13H,5-12,14H2,1-2H3,(H,22,23,26)
InChIKeyVPNGVUJLABPXAI-UHFFFAOYSA-N
XLogP1.22
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2,4-dimethoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917028
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674493
7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816267
2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162
7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880722
7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707114
7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816160
6-[(2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707140
2-(4-methylpiperazin-1-yl)-7-[(2-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665845
2-morpholin-4-yl-6-(3,4,5-trimethoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135578157
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941
6-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918007

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136735468) is 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c(OC)c1.
What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is VPNGVUJLABPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-27-16-4-3-15(19(13-16)28-2)14-24-7-5-17-18(6-8-24)22-21(23-20(17)26)25-9-11-29-12-10-25/h3-4,13H,5-12,14H2,1-2H3,(H,22,23,26).
What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 400.48 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136735468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).