1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea

C27H36ClN9O2 — CID 66581674

IUPAC1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea
SMILESNCCCN(CCCN=C(N)N)Cc1ccc(-c2cnc(NC(=O)NCCc3cccc(Cl)c3)[nH]c2=O)cc1
InChIInChI=1S/C27H36ClN9O2/c28-22-5-1-4-19(16-22)10-13-33-27(39)36-26-34-17-23(24(38)35-26)21-8-6-20(7-9-21)18-37(14-2-11-29)15-3-12-32-25(30)31/h1,4-9,16-17H,2-3,10-15,18,29H2,(H4,30,31,32)(H3,33,34,35,36,38,39)
InChIKeyPOUPHRFPTRPAGS-UHFFFAOYSA-N
MW554.10 g/mol
LogP2.27
Rot. Bonds14

About 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea

1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea (PubChem CID 66581674) has the molecular formula C27H36ClN9O2 and a molecular weight of 554.10 g/mol. Its IUPAC name is 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea
PubChem CID66581674
Molecular FormulaC27H36ClN9O2
Molecular Weight554.10 g/mol
Exact Mass553.27
IUPAC Name1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea
SMILESNCCCN(CCCN=C(N)N)Cc1ccc(-c2cnc(NC(=O)NCCc3cccc(Cl)c3)[nH]c2=O)cc1
InChIInChI=1S/C27H36ClN9O2/c28-22-5-1-4-19(16-22)10-13-33-27(39)36-26-34-17-23(24(38)35-26)21-8-6-20(7-9-21)18-37(14-2-11-29)15-3-12-32-25(30)31/h1,4-9,16-17H,2-3,10-15,18,29H2,(H4,30,31,32)(H3,33,34,35,36,38,39)
InChIKeyPOUPHRFPTRPAGS-UHFFFAOYSA-N
XLogP2.27
TPSA180.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea?
The IUPAC name of 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea (CID 66581674) is 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea is NCCCN(CCCN=C(N)N)Cc1ccc(-c2cnc(NC(=O)NCCc3cccc(Cl)c3)[nH]c2=O)cc1.
What is the InChIKey of 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea?
The InChIKey is POUPHRFPTRPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN9O2/c28-22-5-1-4-19(16-22)10-13-33-27(39)36-26-34-17-23(24(38)35-26)21-8-6-20(7-9-21)18-37(14-2-11-29)15-3-12-32-25(30)31/h1,4-9,16-17H,2-3,10-15,18,29H2,(H4,30,31,32)(H3,33,34,35,36,38,39).
What are the key properties of 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea?
1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea has a molecular weight of 554.10 g/mol, XLogP of 2.27, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(3-chlorophenyl)ethyl]urea is sourced from PubChem (CID 66581674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).