1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C20H18N8O2 — CID 47050389

IUPAC1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1cccc(Cn2cccnc2=O)c1
InChIInChI=1S/C20H18N8O2/c29-19(24-11-16-5-2-7-22-18(16)28-14-21-13-25-28)26-17-6-1-4-15(10-17)12-27-9-3-8-23-20(27)30/h1-10,13-14H,11-12H2,(H2,24,26,29)
InChIKeyYTCJQYHJGIXUFL-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.59
Rot. Bonds6

About 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 47050389) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID47050389
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1cccc(Cn2cccnc2=O)c1
InChIInChI=1S/C20H18N8O2/c29-19(24-11-16-5-2-7-22-18(16)28-14-21-13-25-28)26-17-6-1-4-15(10-17)12-27-9-3-8-23-20(27)30/h1-10,13-14H,11-12H2,(H2,24,26,29)
InChIKeyYTCJQYHJGIXUFL-UHFFFAOYSA-N
XLogP1.59
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
1-(1,3-benzodioxol-5-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47034646
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 51115568
N-[4-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]propanamide
CID 55743521
1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 47033840
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
3-oxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 47036861
1-methyl-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 47050348
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569
1-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050392
1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050413

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 47050389) is 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is O=C(NCc1cccnc1-n1cncn1)Nc1cccc(Cn2cccnc2=O)c1.
What is the InChIKey of 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is YTCJQYHJGIXUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c29-19(24-11-16-5-2-7-22-18(16)28-14-21-13-25-28)26-17-6-1-4-15(10-17)12-27-9-3-8-23-20(27)30/h1-10,13-14H,11-12H2,(H2,24,26,29).
What are the key properties of 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 402.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 47050389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).