4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine

C12H16N6 — CID 146139059

IUPAC4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCc1ccnc(CN2CCC[C@H]2c2ncn[nH]2)n1
InChIInChI=1S/C12H16N6/c1-9-4-5-13-11(16-9)7-18-6-2-3-10(18)12-14-8-15-17-12/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeySBPGKIXOADHBQH-JTQLQIEISA-N
MW244.30 g/mol
LogP1.24
Rot. Bonds3

About 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine

4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 146139059) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID146139059
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCc1ccnc(CN2CCC[C@H]2c2ncn[nH]2)n1
InChIInChI=1S/C12H16N6/c1-9-4-5-13-11(16-9)7-18-6-2-3-10(18)12-14-8-15-17-12/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeySBPGKIXOADHBQH-JTQLQIEISA-N
XLogP1.24
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 129380483
1-[(2,6-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128994066
3,5-dimethyl-4-[[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 129398428
2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
CID 84599253
5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole
CID 167953595
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128544416
4-methyl-2-[(3-methylpiperidin-1-yl)methyl]pyrimidine
CID 177203554
N-methyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzamide
CID 129380525
4-[[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzamide
CID 129380488
N,N-dimethyl-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanesulfonamide
CID 146139062
4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
CID 129398413
2-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrimidin-4-amine
CID 129492248

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine (CID 146139059) is 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine is Cc1ccnc(CN2CCC[C@H]2c2ncn[nH]2)n1.
What is the InChIKey of 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is SBPGKIXOADHBQH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N6/c1-9-4-5-13-11(16-9)7-18-6-2-3-10(18)12-14-8-15-17-12/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine?
4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 244.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 146139059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).