6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine

C20H21Cl2N3OS — CID 57279027

IUPAC6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(C3CCCCC3)nc3sc(Cl)cc23)cc1Cl
InChIInChI=1S/C20H21Cl2N3OS/c1-26-16-8-7-12(9-15(16)21)11-23-19-14-10-17(22)27-20(14)25-18(24-19)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,23,24,25)
InChIKeyKXJPGATXXJLKHQ-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.67
Rot. Bonds5

About 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine

6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 57279027) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine
PubChem CID57279027
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(C3CCCCC3)nc3sc(Cl)cc23)cc1Cl
InChIInChI=1S/C20H21Cl2N3OS/c1-26-16-8-7-12(9-15(16)21)11-23-19-14-10-17(22)27-20(14)25-18(24-19)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,23,24,25)
InChIKeyKXJPGATXXJLKHQ-UHFFFAOYSA-N
XLogP6.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine (CID 57279027) is 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2nc(C3CCCCC3)nc3sc(Cl)cc23)cc1Cl.
What is the InChIKey of 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KXJPGATXXJLKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-26-16-8-7-12(9-15(16)21)11-23-19-14-10-17(22)27-20(14)25-18(24-19)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,23,24,25).
What are the key properties of 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine?
6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 422.38 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 57279027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).