1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride

C28H31ClN8O2 — CID 54612096

IUPAC1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(NC(=O)Nc2cccc(C3=NCCCN3)c2)cc1)Nc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C28H30N8O2.ClH/c37-27(33-21-8-6-19(7-9-21)25-29-14-2-15-30-25)34-22-10-12-23(13-11-22)35-28(38)36-24-5-1-4-20(18-24)26-31-16-3-17-32-26;/h1,4-13,18H,2-3,14-17H2,(H,29,30)(H,31,32)(H2,33,34,37)(H2,35,36,38);1H
InChIKeyXDUYRTBEIOULQS-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.88
Rot. Bonds6

About 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride

1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride (PubChem CID 54612096) has the molecular formula C28H31ClN8O2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
PubChem CID54612096
Molecular FormulaC28H31ClN8O2
Molecular Weight547.06 g/mol
Exact Mass546.23
IUPAC Name1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(NC(=O)Nc2cccc(C3=NCCCN3)c2)cc1)Nc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C28H30N8O2.ClH/c37-27(33-21-8-6-19(7-9-21)25-29-14-2-15-30-25)34-22-10-12-23(13-11-22)35-28(38)36-24-5-1-4-20(18-24)26-31-16-3-17-32-26;/h1,4-13,18H,2-3,14-17H2,(H,29,30)(H,31,32)(H2,33,34,37)(H2,35,36,38);1H
InChIKeyXDUYRTBEIOULQS-UHFFFAOYSA-N
XLogP4.88
TPSA131.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 54.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride with MolForge

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Related Compounds

1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-phenylurea
CID 66919843
1-[3-amino-5-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 168914194
CID 89119273
CID 89119273
1-(3-chloro-4-methylphenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919861
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
2-(4-fluorophenyl)-N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetamide
CID 82252745
1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[7-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]heptyl]urea;hydrochloride
CID 54609528
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
CID 131880365
2,5-dichloro-N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82252888
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876826
1-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919884

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride?
The IUPAC name of 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride (CID 54612096) is 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride?
The canonical SMILES for 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride is Cl.O=C(Nc1ccc(NC(=O)Nc2cccc(C3=NCCCN3)c2)cc1)Nc1ccc(C2=NCCCN2)cc1.
What is the InChIKey of 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride?
The InChIKey is XDUYRTBEIOULQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2.ClH/c37-27(33-21-8-6-19(7-9-21)25-29-14-2-15-30-25)34-22-10-12-23(13-11-22)35-28(38)36-24-5-1-4-20(18-24)26-31-16-3-17-32-26;/h1,4-13,18H,2-3,14-17H2,(H,29,30)(H,31,32)(H2,33,34,37)(H2,35,36,38);1H.
What are the key properties of 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride?
1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride has a molecular weight of 547.06 g/mol, XLogP of 4.88, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride is sourced from PubChem (CID 54612096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).