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

C28H31N9O2 — CID 168914194

IUPAC1-[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
SMILESNc1cc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)cc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)c1
InChIInChI=1S/C28H31N9O2/c29-20-15-23(36-27(38)34-21-7-3-18(4-8-21)25-30-11-1-12-31-25)17-24(16-20)37-28(39)35-22-9-5-19(6-10-22)26-32-13-2-14-33-26/h3-10,15-17H,1-2,11-14,29H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39)
InChIKeySHPALUDHBZHCEJ-UHFFFAOYSA-N
MW525.62 g/mol
LogP4.04
Rot. Bonds6

About 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

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 (PubChem CID 168914194) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168914194
Molecular FormulaC28H31N9O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name1-[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
SMILESNc1cc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)cc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)c1
InChIInChI=1S/C28H31N9O2/c29-20-15-23(36-27(38)34-21-7-3-18(4-8-21)25-30-11-1-12-31-25)17-24(16-20)37-28(39)35-22-9-5-19(6-10-22)26-32-13-2-14-33-26/h3-10,15-17H,1-2,11-14,29H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39)
InChIKeySHPALUDHBZHCEJ-UHFFFAOYSA-N
XLogP4.04
TPSA157.06 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 54.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)cc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is SHPALUDHBZHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c29-20-15-23(36-27(38)34-21-7-3-18(4-8-21)25-30-11-1-12-31-25)17-24(16-20)37-28(39)35-22-9-5-19(6-10-22)26-32-13-2-14-33-26/h3-10,15-17H,1-2,11-14,29H2,(H,30,31)(H,32,33)(H2,34,36,38)(H2,35,37,39).
What are the key properties of 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?
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 has a molecular weight of 525.62 g/mol, XLogP of 4.04, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168914194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).