(3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one

C16H21ClN4O2 — CID 162762055

IUPAC(3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one
SMILESCO/C(C)=C/C=C\C(C)C(=O)N1CCc2nc(Cl)nc(N)c2C1
InChIInChI=1S/C16H21ClN4O2/c1-10(5-4-6-11(2)23-3)15(22)21-8-7-13-12(9-21)14(18)20-16(17)19-13/h4-6,10H,7-9H2,1-3H3,(H2,18,19,20)/b5-4-,11-6+
InChIKeyWFQYNVCOGQMGEW-UMEJXRAUSA-N
MW336.82 g/mol
LogP2.34
Rot. Bonds4

About (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one

(3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one (PubChem CID 162762055) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one
PubChem CID162762055
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name(3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one
SMILESCO/C(C)=C/C=C\C(C)C(=O)N1CCc2nc(Cl)nc(N)c2C1
InChIInChI=1S/C16H21ClN4O2/c1-10(5-4-6-11(2)23-3)15(22)21-8-7-13-12(9-21)14(18)20-16(17)19-13/h4-6,10H,7-9H2,1-3H3,(H2,18,19,20)/b5-4-,11-6+
InChIKeyWFQYNVCOGQMGEW-UMEJXRAUSA-N
XLogP2.34
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one?
The IUPAC name of (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one (CID 162762055) is (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one is CO/C(C)=C/C=C\C(C)C(=O)N1CCc2nc(Cl)nc(N)c2C1.
What is the InChIKey of (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one?
The InChIKey is WFQYNVCOGQMGEW-UMEJXRAUSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-10(5-4-6-11(2)23-3)15(22)21-8-7-13-12(9-21)14(18)20-16(17)19-13/h4-6,10H,7-9H2,1-3H3,(H2,18,19,20)/b5-4-,11-6+.
What are the key properties of (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one?
(3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one has a molecular weight of 336.82 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-(4-amino-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methoxy-2-methylhepta-3,5-dien-1-one is sourced from PubChem (CID 162762055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).