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

C23H33N5O2 — CID 136665537

IUPAC2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)Oc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-17(2)30-19-6-4-18(5-7-19)16-27-10-8-20-21(9-11-27)24-23(25-22(20)29)28-14-12-26(3)13-15-28/h4-7,17H,8-16H2,1-3H3,(H,24,25,29)
InChIKeySPICIQSHFJDSIT-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.91
Rot. Bonds5

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

2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665537) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665537
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)Oc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-17(2)30-19-6-4-18(5-7-19)16-27-10-8-20-21(9-11-27)24-23(25-22(20)29)28-14-12-26(3)13-15-28/h4-7,17H,8-16H2,1-3H3,(H,24,25,29)
InChIKeySPICIQSHFJDSIT-UHFFFAOYSA-N
XLogP1.91
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665537) is 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)Oc1ccc(CN2CCc3nc(N4CCN(C)CC4)[nH]c(=O)c3CC2)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is SPICIQSHFJDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-17(2)30-19-6-4-18(5-7-19)16-27-10-8-20-21(9-11-27)24-23(25-22(20)29)28-14-12-26(3)13-15-28/h4-7,17H,8-16H2,1-3H3,(H,24,25,29).
What are the key properties of 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 411.55 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-7-[(4-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).