4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine

C14H17ClN4S — CID 80987922

IUPAC4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C2CC2)nc1N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H17ClN4S/c1-8-12(16)17-13(9-3-4-9)18-14(8)19(2)7-10-5-6-11(15)20-10/h5-6,9H,3-4,7H2,1-2H3,(H2,16,17,18)
InChIKeyXJCMJHUSOVGINK-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.60
Rot. Bonds4

About 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine

4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80987922) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80987922
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C2CC2)nc1N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H17ClN4S/c1-8-12(16)17-13(9-3-4-9)18-14(8)19(2)7-10-5-6-11(15)20-10/h5-6,9H,3-4,7H2,1-2H3,(H2,16,17,18)
InChIKeyXJCMJHUSOVGINK-UHFFFAOYSA-N
XLogP3.60
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine (CID 80987922) is 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine is Cc1c(N)nc(C2CC2)nc1N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is XJCMJHUSOVGINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-8-12(16)17-13(9-3-4-9)18-14(8)19(2)7-10-5-6-11(15)20-10/h5-6,9H,3-4,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine?
4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 308.84 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-4-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80987922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).