1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea

C16H19ClN4O — CID 122507249

IUPAC1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H19ClN4O/c1-10-9-13(17)20-14(18-10)21-15(22)19-12-7-5-11(6-8-12)16(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21,22)
InChIKeyUTXDUWXQYCCNGP-UHFFFAOYSA-N
MW318.81 g/mol
LogP4.38
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea

1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea (PubChem CID 122507249) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea
PubChem CID122507249
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H19ClN4O/c1-10-9-13(17)20-14(18-10)21-15(22)19-12-7-5-11(6-8-12)16(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21,22)
InChIKeyUTXDUWXQYCCNGP-UHFFFAOYSA-N
XLogP4.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
CID 161285929
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
2-anilino-N-(4-tert-butylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334547
1-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
1-(4-tert-butylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47433240
2-(butylamino)-N-(4-tert-butylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109320526
1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea
CID 134284665
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
N-(4-tert-butylphenyl)-6-methyl-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327405
1-(4-tert-butylphenyl)-3-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]urea
CID 122356425
1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea
CID 108884932

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea (CID 122507249) is 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea is Cc1cc(Cl)nc(NC(=O)Nc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea?
The InChIKey is UTXDUWXQYCCNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-10-9-13(17)20-14(18-10)21-15(22)19-12-7-5-11(6-8-12)16(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21,22).
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea?
1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea has a molecular weight of 318.81 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 122507249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).