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

C16H18FN7OS — CID 70804039

IUPAC1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
SMILESCSc1nc(N)nc(N(C)N(C)C(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C16H18FN7OS/c1-23(13-12(9-18)14(26-3)22-15(19)21-13)24(2)16(25)20-11-6-4-5-10(7-11)8-17/h4-7H,8H2,1-3H3,(H,20,25)(H2,19,21,22)
InChIKeyJVZMJZKRDFYSAQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.64
Rot. Bonds5

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

1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea (PubChem CID 70804039) has the molecular formula C16H18FN7OS and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
PubChem CID70804039
Molecular FormulaC16H18FN7OS
Molecular Weight375.43 g/mol
Exact Mass375.13
IUPAC Name1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
SMILESCSc1nc(N)nc(N(C)N(C)C(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C16H18FN7OS/c1-23(13-12(9-18)14(26-3)22-15(19)21-13)24(2)16(25)20-11-6-4-5-10(7-11)8-17/h4-7H,8H2,1-3H3,(H,20,25)(H2,19,21,22)
InChIKeyJVZMJZKRDFYSAQ-UHFFFAOYSA-N
XLogP2.64
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
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]urea
CID 70804076
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-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
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2S)-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-[2-(diethylamino)ethylamino]-5-(trifluoromethyl)anilino]propanamide
CID 90773136
2-[(2-amino-5-formyl-6-methylpyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]acetamide
CID 89021618

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea (CID 70804039) is 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea is CSc1nc(N)nc(N(C)N(C)C(=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]-1-methylurea?
The InChIKey is JVZMJZKRDFYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7OS/c1-23(13-12(9-18)14(26-3)22-15(19)21-13)24(2)16(25)20-11-6-4-5-10(7-11)8-17/h4-7H,8H2,1-3H3,(H,20,25)(H2,19,21,22).
What are the key properties of 1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea?
1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea has a molecular weight of 375.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 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]-1-methylurea is sourced from PubChem (CID 70804039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).