4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde

C15H15F3N4O — CID 172701218

IUPAC4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(N)c(C=O)c(NC(C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C15H15F3N4O/c1-7(9-4-3-5-10(12(9)16)13(17)18)20-15-11(6-23)14(19)21-8(2)22-15/h3-7,13H,1-2H3,(H3,19,20,21,22)
InChIKeyCZKWWHKKYWAPSA-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.43
Rot. Bonds5

About 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde

4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 172701218) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID172701218
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(N)c(C=O)c(NC(C)c2cccc(C(F)F)c2F)n1
InChIInChI=1S/C15H15F3N4O/c1-7(9-4-3-5-10(12(9)16)13(17)18)20-15-11(6-23)14(19)21-8(2)22-15/h3-7,13H,1-2H3,(H3,19,20,21,22)
InChIKeyCZKWWHKKYWAPSA-UHFFFAOYSA-N
XLogP3.43
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 172558377
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrimidine-4,5-diamine
CID 175376899
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 166527344
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
CID 166527368
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107
6-N-cyclopentyl-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidine-4,6-diamine
CID 166527364
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751272
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 171362562
7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376173
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde (CID 172701218) is 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(N)c(C=O)c(NC(C)c2cccc(C(F)F)c2F)n1.
What is the InChIKey of 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is CZKWWHKKYWAPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-7(9-4-3-5-10(12(9)16)13(17)18)20-15-11(6-23)14(19)21-8(2)22-15/h3-7,13H,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde?
4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 324.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 172701218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).