1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

C18H19N7O — CID 71933501

IUPAC1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)Nc1cnc(C2CC2)nc1
InChIInChI=1S/C18H19N7O/c26-18(24-16-8-20-17(21-9-16)15-5-6-15)22-7-13-1-3-14(4-2-13)10-25-12-19-11-23-25/h1-4,8-9,11-12,15H,5-7,10H2,(H2,22,24,26)
InChIKeyUAGDNHIUAGWBCO-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.32
Rot. Bonds6

About 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 71933501) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID71933501
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)Nc1cnc(C2CC2)nc1
InChIInChI=1S/C18H19N7O/c26-18(24-16-8-20-17(21-9-16)15-5-6-15)22-7-13-1-3-14(4-2-13)10-25-12-19-11-23-25/h1-4,8-9,11-12,15H,5-7,10H2,(H2,22,24,26)
InChIKeyUAGDNHIUAGWBCO-UHFFFAOYSA-N
XLogP2.32
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 51290813
1-naphthalen-2-yl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 78832324
1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94148919
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492
1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124829821
3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119838440
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
3-cyclopropyl-1-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 18132423
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
1-[(2,5-difluorophenyl)methyl]-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 56826977
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 71933501) is 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(Cn2cncn2)cc1)Nc1cnc(C2CC2)nc1.
What is the InChIKey of 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is UAGDNHIUAGWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c26-18(24-16-8-20-17(21-9-16)15-5-6-15)22-7-13-1-3-14(4-2-13)10-25-12-19-11-23-25/h1-4,8-9,11-12,15H,5-7,10H2,(H2,22,24,26).
What are the key properties of 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 349.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 71933501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).