1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride

C12H18Cl2N4O2 — CID 12790791

IUPAC1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride
SMILESCc1cccc(Cl)c1NC(=O)NC1=NCCCN1.Cl.O
InChIInChI=1S/C12H15ClN4O.ClH.H2O/c1-8-4-2-5-9(13)10(8)16-12(18)17-11-14-6-3-7-15-11;;/h2,4-5H,3,6-7H2,1H3,(H3,14,15,16,17,18);1H;1H2
InChIKeyQXOXATBTNXYLDD-UHFFFAOYSA-N
MW321.21 g/mol
LogP1.72
Rot. Bonds1

About 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride

1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride (PubChem CID 12790791) has the molecular formula C12H18Cl2N4O2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride
PubChem CID12790791
Molecular FormulaC12H18Cl2N4O2
Molecular Weight321.21 g/mol
Exact Mass320.08
IUPAC Name1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride
SMILESCc1cccc(Cl)c1NC(=O)NC1=NCCCN1.Cl.O
InChIInChI=1S/C12H15ClN4O.ClH.H2O/c1-8-4-2-5-9(13)10(8)16-12(18)17-11-14-6-3-7-15-11;;/h2,4-5H,3,6-7H2,1H3,(H3,14,15,16,17,18);1H;1H2
InChIKeyQXOXATBTNXYLDD-UHFFFAOYSA-N
XLogP1.72
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4526657
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
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1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
(2R)-N-(2-chloro-6-methylphenyl)pyrrolidine-2-carboxamide
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1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
1-(2,6-dichlorophenyl)-3-(2-methylphenyl)urea
CID 44721842
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1-(2,3-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991413
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride (CID 12790791) is 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride is Cc1cccc(Cl)c1NC(=O)NC1=NCCCN1.Cl.O.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride?
The InChIKey is QXOXATBTNXYLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O.ClH.H2O/c1-8-4-2-5-9(13)10(8)16-12(18)17-11-14-6-3-7-15-11;;/h2,4-5H,3,6-7H2,1H3,(H3,14,15,16,17,18);1H;1H2.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride?
1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride has a molecular weight of 321.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)urea;hydrate;hydrochloride is sourced from PubChem (CID 12790791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).