1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide

C19H18F3N5O — CID 52949508

IUPAC1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
SMILESN#Cc1nc(CCCNC2(C(N)=O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)15-10-14(26-16(11-23)27-15)5-2-8-25-18(6-7-18)17(24)28/h1,3-4,9-10,25H,2,5-8H2,(H2,24,28)
InChIKeyPJWDCICTRLASSV-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.57
Rot. Bonds7

About 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide

1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide (PubChem CID 52949508) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
PubChem CID52949508
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
SMILESN#Cc1nc(CCCNC2(C(N)=O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)15-10-14(26-16(11-23)27-15)5-2-8-25-18(6-7-18)17(24)28/h1,3-4,9-10,25H,2,5-8H2,(H2,24,28)
InChIKeyPJWDCICTRLASSV-UHFFFAOYSA-N
XLogP2.57
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
CID 11523403
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776
4-[3-[(3,5-difluoro-2-pyridinyl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69048465
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046249
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
CID 68825785
4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099
4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87590121

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide (CID 52949508) is 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide is N#Cc1nc(CCCNC2(C(N)=O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide?
The InChIKey is PJWDCICTRLASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)15-10-14(26-16(11-23)27-15)5-2-8-25-18(6-7-18)17(24)28/h1,3-4,9-10,25H,2,5-8H2,(H2,24,28).
What are the key properties of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide?
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide has a molecular weight of 389.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 52949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).