1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea

C14H13N7O2 — CID 167755366

IUPAC1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(-c3cc(N)ncn3)no2)cc1
InChIInChI=1S/C14H13N7O2/c1-16-14(22)19-9-4-2-8(3-5-9)13-20-12(21-23-13)10-6-11(15)18-7-17-10/h2-7H,1H3,(H2,15,17,18)(H2,16,19,22)
InChIKeyMZPNLHZMPZPXEW-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.53
Rot. Bonds3

About 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea

1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea (PubChem CID 167755366) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea
PubChem CID167755366
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(-c3cc(N)ncn3)no2)cc1
InChIInChI=1S/C14H13N7O2/c1-16-14(22)19-9-4-2-8(3-5-9)13-20-12(21-23-13)10-6-11(15)18-7-17-10/h2-7H,1H3,(H2,15,17,18)(H2,16,19,22)
InChIKeyMZPNLHZMPZPXEW-UHFFFAOYSA-N
XLogP1.53
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134050975
N-[3-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33439699
N-methyl-4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 104698928
N-[4-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2,2-trifluoroacetamide
CID 3609905
1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
N-(4-methoxyphenyl)-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25237937
4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 102949476
2,2-dimethyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide
CID 50747877
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea
CID 169356713
[4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamic acid
CID 21483705
N-methyl-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 104698802
3-[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-amine
CID 144518994

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea (CID 167755366) is 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(-c3cc(N)ncn3)no2)cc1.
What is the InChIKey of 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea?
The InChIKey is MZPNLHZMPZPXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c1-16-14(22)19-9-4-2-8(3-5-9)13-20-12(21-23-13)10-6-11(15)18-7-17-10/h2-7H,1H3,(H2,15,17,18)(H2,16,19,22).
What are the key properties of 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea?
1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea has a molecular weight of 311.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-aminopyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylurea is sourced from PubChem (CID 167755366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).