5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine

C10H13ClN6 — CID 99837556

IUPAC5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
SMILESC[C@@H](CNc1ncc(Cl)cn1)c1nncn1C
InChIInChI=1S/C10H13ClN6/c1-7(9-16-15-6-17(9)2)3-12-10-13-4-8(11)5-14-10/h4-7H,3H2,1-2H3,(H,12,13,14)/t7-/m0/s1
InChIKeyXVRKZSCDFSRSEQ-ZETCQYMHSA-N
MW252.71 g/mol
LogP1.47
Rot. Bonds4

About 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine

5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine (PubChem CID 99837556) has the molecular formula C10H13ClN6 and a molecular weight of 252.71 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
PubChem CID99837556
Molecular FormulaC10H13ClN6
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
SMILESC[C@@H](CNc1ncc(Cl)cn1)c1nncn1C
InChIInChI=1S/C10H13ClN6/c1-7(9-16-15-6-17(9)2)3-12-10-13-4-8(11)5-14-10/h4-7H,3H2,1-2H3,(H,12,13,14)/t7-/m0/s1
InChIKeyXVRKZSCDFSRSEQ-ZETCQYMHSA-N
XLogP1.47
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine (CID 99837556) is 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine is C[C@@H](CNc1ncc(Cl)cn1)c1nncn1C.
What is the InChIKey of 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
The InChIKey is XVRKZSCDFSRSEQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClN6/c1-7(9-16-15-6-17(9)2)3-12-10-13-4-8(11)5-14-10/h4-7H,3H2,1-2H3,(H,12,13,14)/t7-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine has a molecular weight of 252.71 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 99837556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).