2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C31H43N5O2 — CID 142511062

About 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511062) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 142511062
• Molecular Formula: C31H43N5O2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.34
• IUPAC Name: 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: C=C1C(CC)=CC(c2cc(=O)n3cc(N4CCN(CCOC)[C@@H](C)C4)ccc3n2)=CN1/C=C(/C)C(C)CC
• InChI: InChI=1S/C31H43N5O2/c1-8-22(3)23(4)18-35-20-27(16-26(9-2)25(35)6)29-17-31(37)36-21-28(10-11-30(36)32-29)34-13-12-33(14-15-38-7)24(5)19-34/h10-11,16-18,20-22,24H,6,8-9,12-15,19H2,1-5,7H3/b23-18-/t22?,24-/m0/s1
• InChIKey: KMUIFTMJYBRNGA-SVCXXMKJSA-N
• XLogP: 5.31
• TPSA: 53.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511062) is 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is C=C1C(CC)=CC(c2cc(=O)n3cc(N4CCN(CCOC)[C@@H](C)C4)ccc3n2)=CN1/C=C(/C)C(C)CC.

What is the InChIKey of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is KMUIFTMJYBRNGA-SVCXXMKJSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-8-22(3)23(4)18-35-20-27(16-26(9-2)25(35)6)29-17-31(37)36-21-28(10-11-30(36)32-29)34-13-12-33(14-15-38-7)24(5)19-34/h10-11,16-18,20-22,24H,6,8-9,12-15,19H2,1-5,7H3/b23-18-/t22?,24-/m0/s1.

What are the key properties of 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?

2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 517.72 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-7-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).