4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

C21H21F2N5 — CID 112878913

IUPAC4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc(N3CCCC3)cc2)cc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C21H21F2N5/c1-14-24-20(13-21(25-14)27-19-9-4-15(22)12-18(19)23)26-16-5-7-17(8-6-16)28-10-2-3-11-28/h4-9,12-13H,2-3,10-11H2,1H3,(H2,24,25,26,27)
InChIKeyPYKLNWVKXNYPFJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.15
Rot. Bonds5

About 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112878913) has the molecular formula C21H21F2N5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112878913
Molecular FormulaC21H21F2N5
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc(N3CCCC3)cc2)cc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C21H21F2N5/c1-14-24-20(13-21(25-14)27-19-9-4-15(22)12-18(19)23)26-16-5-7-17(8-6-16)28-10-2-3-11-28/h4-9,12-13H,2-3,10-11H2,1H3,(H2,24,25,26,27)
InChIKeyPYKLNWVKXNYPFJ-UHFFFAOYSA-N
XLogP5.15
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112878918
N-(2,4-difluorophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868570
5-N-(2,4-difluorophenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968928
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
6-hydrazinyl-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80907284
6-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 62923074
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409
4-N-cyclohexyl-6-N-(2,4-difluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112869121
4-N,6-N-bis(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877864
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112878913) is 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is Cc1nc(Nc2ccc(N3CCCC3)cc2)cc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is PYKLNWVKXNYPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5/c1-14-24-20(13-21(25-14)27-19-9-4-15(22)12-18(19)23)26-16-5-7-17(8-6-16)28-10-2-3-11-28/h4-9,12-13H,2-3,10-11H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 381.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112878913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).