1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea

C16H23N7O2 — CID 166388059

IUPAC1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea
SMILESCNC(=O)NCC1CCCN1C(=O)c1cnc2ncnn2c1C(C)C
InChIInChI=1S/C16H23N7O2/c1-10(2)13-12(8-18-15-20-9-21-23(13)15)14(24)22-6-4-5-11(22)7-19-16(25)17-3/h8-11H,4-7H2,1-3H3,(H2,17,19,25)
InChIKeyISQJOQNZXHYVLS-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.78
Rot. Bonds4

About 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea

1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 166388059) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea
PubChem CID166388059
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea
SMILESCNC(=O)NCC1CCCN1C(=O)c1cnc2ncnn2c1C(C)C
InChIInChI=1S/C16H23N7O2/c1-10(2)13-12(8-18-15-20-9-21-23(13)15)14(24)22-6-4-5-11(22)7-19-16(25)17-3/h8-11H,4-7H2,1-3H3,(H2,17,19,25)
InChIKeyISQJOQNZXHYVLS-UHFFFAOYSA-N
XLogP0.78
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N,N-dimethyl-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxamide
CID 59006500
(7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43430229
(3-ethyl-1-methylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 102811060
(2S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-2-carboxylic acid
CID 66264397
[2-(4-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737549
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103807648
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 119652152
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649594
[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 124687127
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119650990
[2-(methylaminomethyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 81485187

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea (CID 166388059) is 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea is CNC(=O)NCC1CCCN1C(=O)c1cnc2ncnn2c1C(C)C.
What is the InChIKey of 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is ISQJOQNZXHYVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-10(2)13-12(8-18-15-20-9-21-23(13)15)14(24)22-6-4-5-11(22)7-19-16(25)17-3/h8-11H,4-7H2,1-3H3,(H2,17,19,25).
What are the key properties of 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea?
1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 345.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 166388059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).