4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide

C13H20N4O2S — CID 71237996

IUPAC4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1
InChIInChI=1S/C13H20N4O2S/c1-7-3-4-8(5-10(7)18)16-12-9(11(14)19)6-15-13(17-12)20-2/h6-8,10,18H,3-5H2,1-2H3,(H2,14,19)(H,15,16,17)/t7-,8-,10-/m1/s1
InChIKeyBWJPILDUVXKKGZ-NQMVMOMDSA-N
MW296.40 g/mol
LogP1.26
Rot. Bonds4

About 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide

4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 71237996) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID71237996
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1
InChIInChI=1S/C13H20N4O2S/c1-7-3-4-8(5-10(7)18)16-12-9(11(14)19)6-15-13(17-12)20-2/h6-8,10,18H,3-5H2,1-2H3,(H2,14,19)(H,15,16,17)/t7-,8-,10-/m1/s1
InChIKeyBWJPILDUVXKKGZ-NQMVMOMDSA-N
XLogP1.26
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide (CID 71237996) is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1.
What is the InChIKey of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is BWJPILDUVXKKGZ-NQMVMOMDSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-7-3-4-8(5-10(7)18)16-12-9(11(14)19)6-15-13(17-12)20-2/h6-8,10,18H,3-5H2,1-2H3,(H2,14,19)(H,15,16,17)/t7-,8-,10-/m1/s1.
What are the key properties of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide?
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 71237996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).