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

C18H31N5O — CID 136665802

IUPAC7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)CCN1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C18H31N5O/c1-14(2)4-7-22-8-5-15-16(6-9-22)19-18(20-17(15)24)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24)
InChIKeyCINYVDCCKQGUFY-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.97
Rot. Bonds4

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

7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665802) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665802
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)CCN1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C18H31N5O/c1-14(2)4-7-22-8-5-15-16(6-9-22)19-18(20-17(15)24)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24)
InChIKeyCINYVDCCKQGUFY-UHFFFAOYSA-N
XLogP0.97
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665802) is 7-(3-methylbutyl)-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-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)CCN1CCc2nc(N3CCN(C)CC3)[nH]c(=O)c2CC1.
What is the InChIKey of 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is CINYVDCCKQGUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14(2)4-7-22-8-5-15-16(6-9-22)19-18(20-17(15)24)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24).
What are the key properties of 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 333.48 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).