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

C29H41ClN8O2 — CID 54609528

IUPAC1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[7-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]heptyl]urea;hydrochloride
SMILESCl.O=C(NCCCCCCCNC(=O)Nc1ccc(C2=NCCCN2)cc1)Nc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C29H40N8O2.ClH/c38-28(36-24-12-8-22(9-13-24)26-30-18-6-19-31-26)34-16-4-2-1-3-5-17-35-29(39)37-25-14-10-23(11-15-25)27-32-20-7-21-33-27;/h8-15H,1-7,16-21H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39);1H
InChIKeyYJSRXWCTMNOSMO-UHFFFAOYSA-N
MW569.15 g/mol
LogP4.48
Rot. Bonds12

About 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

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 (PubChem CID 54609528) has the molecular formula C29H41ClN8O2 and a molecular weight of 569.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[7-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]heptyl]urea;hydrochloride
PubChem CID54609528
Molecular FormulaC29H41ClN8O2
Molecular Weight569.15 g/mol
Exact Mass568.30
IUPAC Name1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[7-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]heptyl]urea;hydrochloride
SMILESCl.O=C(NCCCCCCCNC(=O)Nc1ccc(C2=NCCCN2)cc1)Nc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C29H40N8O2.ClH/c38-28(36-24-12-8-22(9-13-24)26-30-18-6-19-31-26)34-16-4-2-1-3-5-17-35-29(39)37-25-14-10-23(11-15-25)27-32-20-7-21-33-27;/h8-15H,1-7,16-21H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39);1H
InChIKeyYJSRXWCTMNOSMO-UHFFFAOYSA-N
XLogP4.48
TPSA131.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[9-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]nonyl]urea;hydrochloride
CID 54601394
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
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
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-hydroxypropyl]urea;hydrochloride
CID 54603683
2-(dimethylamino)-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetamide
CID 82245947
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
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
4-chloro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82239946
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
CID 101477525
3-[4-(dimethylamino)phenyl]-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]propanamide
CID 82252916
2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607720
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(NCCCCCCCNC(=O)Nc1ccc(C2=NCCCN2)cc1)Nc1ccc(C2=NCCCN2)cc1.
What is the InChIKey of 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?
The InChIKey is YJSRXWCTMNOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2.ClH/c38-28(36-24-12-8-22(9-13-24)26-30-18-6-19-31-26)34-16-4-2-1-3-5-17-35-29(39)37-25-14-10-23(11-15-25)27-32-20-7-21-33-27;/h8-15H,1-7,16-21H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39);1H.
What are the key properties of 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?
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 has a molecular weight of 569.15 g/mol, XLogP of 4.48, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54609528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).