2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine

C21H20F3N5 — CID 112878918

IUPAC2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc(N3CCCC3)cc2)cc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C21H20F3N5/c1-13-25-18(27-14-4-6-15(7-5-14)29-10-2-3-11-29)12-19(26-13)28-17-9-8-16(22)20(23)21(17)24/h4-9,12H,2-3,10-11H2,1H3,(H2,25,26,27,28)
InChIKeyJWYWWGWVXXVWPQ-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.29
Rot. Bonds5

About 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine

2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 112878918) has the molecular formula C21H20F3N5 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID112878918
Molecular FormulaC21H20F3N5
Molecular Weight399.42 g/mol
Exact Mass399.17
IUPAC Name2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCc1nc(Nc2ccc(N3CCCC3)cc2)cc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C21H20F3N5/c1-13-25-18(27-14-4-6-15(7-5-14)29-10-2-3-11-29)12-19(26-13)28-17-9-8-16(22)20(23)21(17)24/h4-9,12H,2-3,10-11H2,1H3,(H2,25,26,27,28)
InChIKeyJWYWWGWVXXVWPQ-UHFFFAOYSA-N
XLogP5.29
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112878913
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
2-methyl-6-N-(3-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112877078
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112870787
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine (CID 112878918) is 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine is Cc1nc(Nc2ccc(N3CCCC3)cc2)cc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is JWYWWGWVXXVWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5/c1-13-25-18(27-14-4-6-15(7-5-14)29-10-2-3-11-29)12-19(26-13)28-17-9-8-16(22)20(23)21(17)24/h4-9,12H,2-3,10-11H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine?
2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 399.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112878918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).