1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea

C23H26F2N8O2 — CID 118591572

IUPAC1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ncc(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)[nH]2)c(F)cc1F
InChIInChI=1S/C23H26F2N8O2/c1-13-9-19(18(25)10-17(13)24)31-23(35)33-22-30-12-16(20(34)32-22)15-5-3-14(4-6-15)11-28-7-2-8-29-21(26)27/h3-6,9-10,12,28H,2,7-8,11H2,1H3,(H4,26,27,29)(H3,30,31,32,33,34,35)
InChIKeyBSSWEWDLUBWSDG-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.42
Rot. Bonds9

About 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea

1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea (PubChem CID 118591572) has the molecular formula C23H26F2N8O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
PubChem CID118591572
Molecular FormulaC23H26F2N8O2
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ncc(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)[nH]2)c(F)cc1F
InChIInChI=1S/C23H26F2N8O2/c1-13-9-19(18(25)10-17(13)24)31-23(35)33-22-30-12-16(20(34)32-22)15-5-3-14(4-6-15)11-28-7-2-8-29-21(26)27/h3-6,9-10,12,28H,2,7-8,11H2,1H3,(H4,26,27,29)(H3,30,31,32,33,34,35)
InChIKeyBSSWEWDLUBWSDG-UHFFFAOYSA-N
XLogP2.42
TPSA163.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea?
The IUPAC name of 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea (CID 118591572) is 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea is Cc1cc(NC(=O)Nc2ncc(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)[nH]2)c(F)cc1F.
What is the InChIKey of 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea?
The InChIKey is BSSWEWDLUBWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O2/c1-13-9-19(18(25)10-17(13)24)31-23(35)33-22-30-12-16(20(34)32-22)15-5-3-14(4-6-15)11-28-7-2-8-29-21(26)27/h3-6,9-10,12,28H,2,7-8,11H2,1H3,(H4,26,27,29)(H3,30,31,32,33,34,35).
What are the key properties of 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea?
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea has a molecular weight of 484.51 g/mol, XLogP of 2.42, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea is sourced from PubChem (CID 118591572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).