1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea

C15H16FN7OS — CID 70804076

IUPAC1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea
SMILESCSc1nc(N)nc(N(C)NC(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C15H16FN7OS/c1-23(12-11(8-17)13(25-2)21-14(18)20-12)22-15(24)19-10-5-3-4-9(6-10)7-16/h3-6H,7H2,1-2H3,(H2,18,20,21)(H2,19,22,24)
InChIKeyXHCQKWBIJBHOBJ-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.29
Rot. Bonds5

About 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea

1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea (PubChem CID 70804076) has the molecular formula C15H16FN7OS and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea
PubChem CID70804076
Molecular FormulaC15H16FN7OS
Molecular Weight361.41 g/mol
Exact Mass361.11
IUPAC Name1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea
SMILESCSc1nc(N)nc(N(C)NC(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C15H16FN7OS/c1-23(12-11(8-17)13(25-2)21-14(18)20-12)22-15(24)19-10-5-3-4-9(6-10)7-16/h3-6H,7H2,1-2H3,(H2,18,20,21)(H2,19,22,24)
InChIKeyXHCQKWBIJBHOBJ-UHFFFAOYSA-N
XLogP2.29
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
CID 70804039
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119234
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786
(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 66861211
1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
CID 122467421
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
2-[[3-(fluoromethyl)phenyl]carbamoylamino]ethyl acetate
CID 90254396

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea (CID 70804076) is 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea is CSc1nc(N)nc(N(C)NC(=O)Nc2cccc(CF)c2)c1C#N.
What is the InChIKey of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea?
The InChIKey is XHCQKWBIJBHOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN7OS/c1-23(12-11(8-17)13(25-2)21-14(18)20-12)22-15(24)19-10-5-3-4-9(6-10)7-16/h3-6H,7H2,1-2H3,(H2,18,20,21)(H2,19,22,24).
What are the key properties of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea?
1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea has a molecular weight of 361.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea is sourced from PubChem (CID 70804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).