(5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C18H13Cl2N5O — CID 134504891

IUPAC(5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccn[nH]3)n1)CCN(C(=O)c1cc#cc(Cl)c1Cl)C2
InChIInChI=1S/C18H13Cl2N5O/c1-10-22-15-9-25(18(26)12-3-2-4-13(19)16(12)20)8-6-11(15)17(23-10)14-5-7-21-24-14/h3,5,7H,6,8-9H2,1H3,(H,21,24)
InChIKeyUPEPHEARJOQWJR-UHFFFAOYSA-N
MW386.24 g/mol
LogP3.28
Rot. Bonds2

About (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

(5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 134504891) has the molecular formula C18H13Cl2N5O and a molecular weight of 386.24 g/mol. Its IUPAC name is (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID134504891
Molecular FormulaC18H13Cl2N5O
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name(5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccn[nH]3)n1)CCN(C(=O)c1cc#cc(Cl)c1Cl)C2
InChIInChI=1S/C18H13Cl2N5O/c1-10-22-15-9-25(18(26)12-3-2-4-13(19)16(12)20)8-6-11(15)17(23-10)14-5-7-21-24-14/h3,5,7H,6,8-9H2,1H3,(H,21,24)
InChIKeyUPEPHEARJOQWJR-UHFFFAOYSA-N
XLogP3.28
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 134504891) is (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is Cc1nc2c(c(-c3ccn[nH]3)n1)CCN(C(=O)c1cc#cc(Cl)c1Cl)C2.
What is the InChIKey of (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is UPEPHEARJOQWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O/c1-10-22-15-9-25(18(26)12-3-2-4-13(19)16(12)20)8-6-11(15)17(23-10)14-5-7-21-24-14/h3,5,7H,6,8-9H2,1H3,(H,21,24).
What are the key properties of (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
(5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 386.24 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichlorocyclohexa-1,5-dien-3-yn-1-yl)-[2-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 134504891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).