2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C26H36N6O — CID 142511512

IUPAC2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C(/C=C\C(=C)N/C=C(/C)C(C)CC)c1cc(=O)n2cc(N3C[C@@H](C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C26H36N6O/c1-7-17(2)18(3)13-28-19(4)8-10-23(27)24-12-26(33)32-16-22(9-11-25(32)30-24)31-14-20(5)29-21(6)15-31/h8-13,16-17,20-21,27-29H,4,7,14-15H2,1-3,5-6H3/b10-8-,18-13-,27-23-/t17?,20-,21+
InChIKeyVNJLLAPRGOPEAY-UVBJBINKSA-N
MW448.62 g/mol
LogP3.86
Rot. Bonds8

About 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511512) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511512
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C(/C=C\C(=C)N/C=C(/C)C(C)CC)c1cc(=O)n2cc(N3C[C@@H](C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C26H36N6O/c1-7-17(2)18(3)13-28-19(4)8-10-23(27)24-12-26(33)32-16-22(9-11-25(32)30-24)31-14-20(5)29-21(6)15-31/h8-13,16-17,20-21,27-29H,4,7,14-15H2,1-3,5-6H3/b10-8-,18-13-,27-23-/t17?,20-,21+
InChIKeyVNJLLAPRGOPEAY-UVBJBINKSA-N
XLogP3.86
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511512) is 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is [H]/N=C(/C=C\C(=C)N/C=C(/C)C(C)CC)c1cc(=O)n2cc(N3C[C@@H](C)N[C@@H](C)C3)ccc2n1.
What is the InChIKey of 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VNJLLAPRGOPEAY-UVBJBINKSA-N. The full InChI is InChI=1S/C26H36N6O/c1-7-17(2)18(3)13-28-19(4)8-10-23(27)24-12-26(33)32-16-22(9-11-25(32)30-24)31-14-20(5)29-21(6)15-31/h8-13,16-17,20-21,27-29H,4,7,14-15H2,1-3,5-6H3/b10-8-,18-13-,27-23-/t17?,20-,21+.
What are the key properties of 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 448.62 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-[[(Z)-2,3-dimethylpent-1-enyl]amino]penta-2,4-dienimidoyl]-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).