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

C22H31N5O2 — CID 136665540

IUPAC7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C22H31N5O2/c1-3-29-18-6-4-17(5-7-18)16-26-10-8-19-20(9-11-26)23-22(24-21(19)28)27-14-12-25(2)13-15-27/h4-7H,3,8-16H2,1-2H3,(H,23,24,28)
InChIKeyZTKHZOCSYHUYMW-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.52
Rot. Bonds5

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

7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665540) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665540
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C22H31N5O2/c1-3-29-18-6-4-17(5-7-18)16-26-10-8-19-20(9-11-26)23-22(24-21(19)28)27-14-12-25(2)13-15-27/h4-7H,3,8-16H2,1-2H3,(H,23,24,28)
InChIKeyZTKHZOCSYHUYMW-UHFFFAOYSA-N
XLogP1.52
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethoxyphenyl)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-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665540) is 7-[(4-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZTKHZOCSYHUYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-29-18-6-4-17(5-7-18)16-26-10-8-19-20(9-11-26)23-22(24-21(19)28)27-14-12-25(2)13-15-27/h4-7H,3,8-16H2,1-2H3,(H,23,24,28).
What are the key properties of 7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 397.52 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).