4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C17H14ClN3O3S — CID 87057353

IUPAC4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Cl)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C17H14ClN3O3S/c1-5-6-25-17-20-14(11(9-19)16(18)21-17)10-7-12(22-2)15(24-4)13(8-10)23-3/h1,7-8H,6H2,2-4H3
InChIKeyXDEOXKDBJGPICQ-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.42
Rot. Bonds6

About 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 87057353) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID87057353
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Cl)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C17H14ClN3O3S/c1-5-6-25-17-20-14(11(9-19)16(18)21-17)10-7-12(22-2)15(24-4)13(8-10)23-3/h1,7-8H,6H2,2-4H3
InChIKeyXDEOXKDBJGPICQ-UHFFFAOYSA-N
XLogP3.42
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 87057353) is 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Cl)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is XDEOXKDBJGPICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-5-6-25-17-20-14(11(9-19)16(18)21-17)10-7-12(22-2)15(24-4)13(8-10)23-3/h1,7-8H,6H2,2-4H3.
What are the key properties of 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 375.84 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 87057353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).