4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile

C17H20ClN5S — CID 166384702

IUPAC4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)CCc1ncc2c(n1)CCN(c1nc(Cl)c(C#N)s1)C2
InChIInChI=1S/C17H20ClN5S/c1-17(2,3)6-4-14-20-9-11-10-23(7-5-12(11)21-14)16-22-15(18)13(8-19)24-16/h9H,4-7,10H2,1-3H3
InChIKeyAZEJCRIGOQBABP-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.00
Rot. Bonds3

About 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile

4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 166384702) has the molecular formula C17H20ClN5S and a molecular weight of 361.90 g/mol. Its IUPAC name is 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile
PubChem CID166384702
Molecular FormulaC17H20ClN5S
Molecular Weight361.90 g/mol
Exact Mass361.11
IUPAC Name4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)CCc1ncc2c(n1)CCN(c1nc(Cl)c(C#N)s1)C2
InChIInChI=1S/C17H20ClN5S/c1-17(2,3)6-4-14-20-9-11-10-23(7-5-12(11)21-14)16-22-15(18)13(8-19)24-16/h9H,4-7,10H2,1-3H3
InChIKeyAZEJCRIGOQBABP-UHFFFAOYSA-N
XLogP4.00
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile (CID 166384702) is 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile is CC(C)(C)CCc1ncc2c(n1)CCN(c1nc(Cl)c(C#N)s1)C2.
What is the InChIKey of 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is AZEJCRIGOQBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5S/c1-17(2,3)6-4-14-20-9-11-10-23(7-5-12(11)21-14)16-22-15(18)13(8-19)24-16/h9H,4-7,10H2,1-3H3.
What are the key properties of 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 361.90 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 166384702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).