2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid

C16H21F2N5O2 — CID 146883242

IUPAC2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid
SMILESCC(N)=CC(C)=Nc1nc(NC2CCC(F)(F)CC2)cc(C(=O)O)n1
InChIInChI=1S/C16H21F2N5O2/c1-9(19)7-10(2)20-15-22-12(14(24)25)8-13(23-15)21-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6,19H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyCLRIKAAPHVTYLL-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.12
Rot. Bonds5

About 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid

2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid (PubChem CID 146883242) has the molecular formula C16H21F2N5O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid
PubChem CID146883242
Molecular FormulaC16H21F2N5O2
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Name2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid
SMILESCC(N)=CC(C)=Nc1nc(NC2CCC(F)(F)CC2)cc(C(=O)O)n1
InChIInChI=1S/C16H21F2N5O2/c1-9(19)7-10(2)20-15-22-12(14(24)25)8-13(23-15)21-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6,19H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyCLRIKAAPHVTYLL-UHFFFAOYSA-N
XLogP3.12
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid (CID 146883242) is 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid is CC(N)=CC(C)=Nc1nc(NC2CCC(F)(F)CC2)cc(C(=O)O)n1.
What is the InChIKey of 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is CLRIKAAPHVTYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2/c1-9(19)7-10(2)20-15-22-12(14(24)25)8-13(23-15)21-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6,19H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid?
2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopent-3-en-2-ylideneamino)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 146883242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).