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

C25H30F2N8O3 — CID 118591664

IUPAC1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea
SMILESCc1cc(F)c(OCCNC(=O)Nc2ncc(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)[nH]2)cc1F
InChIInChI=1S/C25H30F2N8O3/c1-15-11-20(27)21(12-19(15)26)38-10-9-32-25(37)35-24-33-14-18(22(36)34-24)17-5-3-16(4-6-17)13-30-7-2-8-31-23(28)29/h3-6,11-12,14,30H,2,7-10,13H2,1H3,(H4,28,29,31)(H3,32,33,34,35,36,37)
InChIKeyZYJIBERWUMPUAM-UHFFFAOYSA-N
MW528.56 g/mol
LogP1.98
Rot. Bonds12

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

1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea (PubChem CID 118591664) has the molecular formula C25H30F2N8O3 and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea
PubChem CID118591664
Molecular FormulaC25H30F2N8O3
Molecular Weight528.56 g/mol
Exact Mass528.24
IUPAC Name1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea
SMILESCc1cc(F)c(OCCNC(=O)Nc2ncc(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)[nH]2)cc1F
InChIInChI=1S/C25H30F2N8O3/c1-15-11-20(27)21(12-19(15)26)38-10-9-32-25(37)35-24-33-14-18(22(36)34-24)17-5-3-16(4-6-17)13-30-7-2-8-31-23(28)29/h3-6,11-12,14,30H,2,7-10,13H2,1H3,(H4,28,29,31)(H3,32,33,34,35,36,37)
InChIKeyZYJIBERWUMPUAM-UHFFFAOYSA-N
XLogP1.98
TPSA172.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 51.98
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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Related Compounds

1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
CID 66582229
1-[5-[6-[[3-(diaminomethylideneamino)propylamino]methyl]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
CID 118591686
1-[2-(3-aminopropoxy)-4-chlorophenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 158018518
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
1-[2-(3-aminopropoxy)-5-propan-2-ylphenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161182988
1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161346303
1-[5-[4-[(3-aminopropylamino)methyl]-3-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[(3-chloro-4-methylphenyl)methyl]urea
CID 118591612
1-(2-methylphenyl)-3-[5-[4-[(3-methylsulfinylpropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 118591502
1-[2-(3-amino-2,2-difluoropropoxy)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161273873
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

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-(2,5-difluoro-4-methylphenoxy)ethyl]urea?
The IUPAC name of 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea (CID 118591664) is 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea is Cc1cc(F)c(OCCNC(=O)Nc2ncc(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)[nH]2)cc1F.
What is the InChIKey of 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea?
The InChIKey is ZYJIBERWUMPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O3/c1-15-11-20(27)21(12-19(15)26)38-10-9-32-25(37)35-24-33-14-18(22(36)34-24)17-5-3-16(4-6-17)13-30-7-2-8-31-23(28)29/h3-6,11-12,14,30H,2,7-10,13H2,1H3,(H4,28,29,31)(H3,32,33,34,35,36,37).
What are the key properties of 1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea?
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea has a molecular weight of 528.56 g/mol, XLogP of 1.98, 12 rotatable bonds, 6 hydrogen bond donors, and 6 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-(2,5-difluoro-4-methylphenoxy)ethyl]urea is sourced from PubChem (CID 118591664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).