1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H17F4N7O4 — CID 67132873

IUPAC1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc(NCCC(=O)c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H17F4N7O4/c22-14-6-3-12(21(23,24)25)9-15(14)31-20(34)30-13-4-1-11(2-5-13)16(33)7-8-27-19-17(32(35)36)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,34)(H3,26,27,28,29)
InChIKeyMTOBDCIGXSCTPL-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.45
Rot. Bonds8

About 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 67132873) has the molecular formula C21H17F4N7O4 and a molecular weight of 507.40 g/mol. Its IUPAC name is 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID67132873
Molecular FormulaC21H17F4N7O4
Molecular Weight507.40 g/mol
Exact Mass507.13
IUPAC Name1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc(NCCC(=O)c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H17F4N7O4/c22-14-6-3-12(21(23,24)25)9-15(14)31-20(34)30-13-4-1-11(2-5-13)16(33)7-8-27-19-17(32(35)36)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,34)(H3,26,27,28,29)
InChIKeyMTOBDCIGXSCTPL-UHFFFAOYSA-N
XLogP4.45
TPSA165.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 67132873) is 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnc(NCCC(=O)c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MTOBDCIGXSCTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O4/c22-14-6-3-12(21(23,24)25)9-15(14)31-20(34)30-13-4-1-11(2-5-13)16(33)7-8-27-19-17(32(35)36)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,34)(H3,26,27,28,29).
What are the key properties of 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 507.40 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67132873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).