1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea

C12H14N6O2 — CID 70612463

IUPAC1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Nc2ncc(N)c(=O)[nH]2)cc1
InChIInChI=1S/C12H14N6O2/c1-14-12(20)17-8-4-2-7(3-5-8)16-11-15-6-9(13)10(19)18-11/h2-6H,13H2,1H3,(H2,14,17,20)(H2,15,16,18,19)
InChIKeyIBSXOPMUEFVMEM-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.85
Rot. Bonds3

About 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea

1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea (PubChem CID 70612463) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea
PubChem CID70612463
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Nc2ncc(N)c(=O)[nH]2)cc1
InChIInChI=1S/C12H14N6O2/c1-14-12(20)17-8-4-2-7(3-5-8)16-11-15-6-9(13)10(19)18-11/h2-6H,13H2,1H3,(H2,14,17,20)(H2,15,16,18,19)
InChIKeyIBSXOPMUEFVMEM-UHFFFAOYSA-N
XLogP0.85
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 43710915
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-methylurea
CID 150557404
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
5-bromo-N-[4-(methylcarbamoylamino)phenyl]pyridine-2-carboxamide
CID 62954926
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916
1-(5-hydroxy-6-oxo-1H-pyrimidin-2-yl)-3-(4-nitrophenyl)urea
CID 22503814
1-(4-ethylphenyl)-3-methylurea
CID 54250791
1-methyl-3-[4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]phenyl]urea
CID 61275594
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
2,5-diamino-1H-pyrimidin-6-one;dihydrochloride
CID 133054025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea (CID 70612463) is 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea is CNC(=O)Nc1ccc(Nc2ncc(N)c(=O)[nH]2)cc1.
What is the InChIKey of 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea?
The InChIKey is IBSXOPMUEFVMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-14-12(20)17-8-4-2-7(3-5-8)16-11-15-6-9(13)10(19)18-11/h2-6H,13H2,1H3,(H2,14,17,20)(H2,15,16,18,19).
What are the key properties of 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea?
1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea has a molecular weight of 274.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-3-methylurea is sourced from PubChem (CID 70612463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).