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

C26H30F3N9O2 — CID 66582229

IUPAC1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
SMILESNC(N)=NCCCNCc1ccc(-c2cnc(NC(=O)NC3CN(Cc4cc(F)c(F)cc4F)C3)[nH]c2=O)cc1
InChIInChI=1S/C26H30F3N9O2/c27-20-9-22(29)21(28)8-17(20)12-38-13-18(14-38)35-26(40)37-25-34-11-19(23(39)36-25)16-4-2-15(3-5-16)10-32-6-1-7-33-24(30)31/h2-5,8-9,11,18,32H,1,6-7,10,12-14H2,(H4,30,31,33)(H3,34,35,36,37,39,40)
InChIKeyFHCPDNCMUQMYPQ-UHFFFAOYSA-N
MW557.58 g/mol
LogP1.61
Rot. Bonds11

About 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

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 (PubChem CID 66582229) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
PubChem CID66582229
Molecular FormulaC26H30F3N9O2
Molecular Weight557.58 g/mol
Exact Mass557.25
IUPAC Name1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea
SMILESNC(N)=NCCCNCc1ccc(-c2cnc(NC(=O)NC3CN(Cc4cc(F)c(F)cc4F)C3)[nH]c2=O)cc1
InChIInChI=1S/C26H30F3N9O2/c27-20-9-22(29)21(28)8-17(20)12-38-13-18(14-38)35-26(40)37-25-34-11-19(23(39)36-25)16-4-2-15(3-5-16)10-32-6-1-7-33-24(30)31/h2-5,8-9,11,18,32H,1,6-7,10,12-14H2,(H4,30,31,33)(H3,34,35,36,37,39,40)
InChIKeyFHCPDNCMUQMYPQ-UHFFFAOYSA-N
XLogP1.61
TPSA166.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCCNCc1ccc(-c2cnc(NC(=O)NC3CN(Cc4cc(F)c(F)cc4F)C3)[nH]c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FHCPDNCMUQMYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c27-20-9-22(29)21(28)8-17(20)12-38-13-18(14-38)35-26(40)37-25-34-11-19(23(39)36-25)16-4-2-15(3-5-16)10-32-6-1-7-33-24(30)31/h2-5,8-9,11,18,32H,1,6-7,10,12-14H2,(H4,30,31,33)(H3,34,35,36,37,39,40).
What are the key properties of 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?
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 has a molecular weight of 557.58 g/mol, XLogP of 1.61, 11 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-[1-[(2,4,5-trifluorophenyl)methyl]azetidin-3-yl]urea is sourced from PubChem (CID 66582229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).