7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C21H29N5O2 — CID 136665541

IUPAC7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-24-11-13-26(14-12-24)21-22-19-8-10-25(9-7-18(19)20(27)23-21)15-16-3-5-17(28-2)6-4-16/h3-6H,7-15H2,1-2H3,(H,22,23,27)
InChIKeyCYUFFBRKEJXQFU-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.13
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665541) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665541
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-24-11-13-26(14-12-24)21-22-19-8-10-25(9-7-18(19)20(27)23-21)15-16-3-5-17(28-2)6-4-16/h3-6H,7-15H2,1-2H3,(H,22,23,27)
InChIKeyCYUFFBRKEJXQFU-UHFFFAOYSA-N
XLogP1.13
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665541) is 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is CYUFFBRKEJXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-24-11-13-26(14-12-24)21-22-19-8-10-25(9-7-18(19)20(27)23-21)15-16-3-5-17(28-2)6-4-16/h3-6H,7-15H2,1-2H3,(H,22,23,27).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 383.50 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).