6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

C22H24FN5 — CID 112872409

IUPAC6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccccc2F)cc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H24FN5/c1-16-25-21(24-15-17-6-2-3-7-20(17)23)14-22(26-16)27-18-8-10-19(11-9-18)28-12-4-5-13-28/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,24,25,26,27)
InChIKeyIIEPYKJDRDDGNB-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.88
Rot. Bonds6

About 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112872409) has the molecular formula C22H24FN5 and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112872409
Molecular FormulaC22H24FN5
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccccc2F)cc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H24FN5/c1-16-25-21(24-15-17-6-2-3-7-20(17)23)14-22(26-16)27-18-8-10-19(11-9-18)28-12-4-5-13-28/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,24,25,26,27)
InChIKeyIIEPYKJDRDDGNB-UHFFFAOYSA-N
XLogP4.88
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.88
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-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873481
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112878918
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-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112872420
6-N-(3-methoxypropyl)-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112869774
6-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 62923074
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(2-fluorophenyl)acetamide
CID 122324278
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112872409) is 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is Cc1nc(NCc2ccccc2F)cc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is IIEPYKJDRDDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5/c1-16-25-21(24-15-17-6-2-3-7-20(17)23)14-22(26-16)27-18-8-10-19(11-9-18)28-12-4-5-13-28/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,24,25,26,27).
What are the key properties of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 377.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).