2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine

C18H20N6O — CID 136569088

IUPAC2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
SMILESCOCc1nccc(N2CCCC2c2nc(-c3ccccc3)n[nH]2)n1
InChIInChI=1S/C18H20N6O/c1-25-12-15-19-10-9-16(20-15)24-11-5-8-14(24)18-21-17(22-23-18)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,21,22,23)
InChIKeyPMJFGLJEFQUBFN-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.75
Rot. Bonds5

About 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine

2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine (PubChem CID 136569088) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
PubChem CID136569088
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine
SMILESCOCc1nccc(N2CCCC2c2nc(-c3ccccc3)n[nH]2)n1
InChIInChI=1S/C18H20N6O/c1-25-12-15-19-10-9-16(20-15)24-11-5-8-14(24)18-21-17(22-23-18)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,21,22,23)
InChIKeyPMJFGLJEFQUBFN-UHFFFAOYSA-N
XLogP2.75
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653815
4-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyridine
CID 91653959
(2-methoxy-3-pyridinyl)-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 97063239
2-phenyl-4-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyrimidine
CID 95298088
3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 124568419
5-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
CID 127674473
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-[(2S)-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 97223890
4-(1-benzylpiperidin-3-yl)-2-(methoxymethyl)pyrimidine
CID 141454585
5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 127712850
(2R)-2-amino-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120873617
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine (CID 136569088) is 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine is COCc1nccc(N2CCCC2c2nc(-c3ccccc3)n[nH]2)n1.
What is the InChIKey of 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is PMJFGLJEFQUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-25-12-15-19-10-9-16(20-15)24-11-5-8-14(24)18-21-17(22-23-18)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,21,22,23).
What are the key properties of 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine?
2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 336.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 136569088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).