6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

C12H13ClN4S — CID 47279808

IUPAC6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1
InChIInChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChIKeyPDWZXKSZLRVSEH-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.94
Rot. Bonds4

About 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 47279808) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID47279808
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1
InChIInChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChIKeyPDWZXKSZLRVSEH-UHFFFAOYSA-N
XLogP2.94
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (CID 47279808) is 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1.
What is the InChIKey of 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is PDWZXKSZLRVSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16).
What are the key properties of 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 280.78 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 47279808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).