4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine

C17H21F2N5 — CID 172901558

IUPAC4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H21F2N5/c1-23(2)17-20-7-5-16(22-17)21-13-6-8-24(11-13)10-12-3-4-14(18)15(19)9-12/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,20,21,22)
InChIKeyMJACYLJWVWUTBP-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.51
Rot. Bonds5

About 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine

4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine (PubChem CID 172901558) has the molecular formula C17H21F2N5 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
PubChem CID172901558
Molecular FormulaC17H21F2N5
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H21F2N5/c1-23(2)17-20-7-5-16(22-17)21-13-6-8-24(11-13)10-12-3-4-14(18)15(19)9-12/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,20,21,22)
InChIKeyMJACYLJWVWUTBP-UHFFFAOYSA-N
XLogP2.51
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 139013055
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901044
4-N-[1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901710
4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172902237
2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904111
4-N-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 126878454
4-N-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901908
2-N,2-N-dimethyl-4-N-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 175649508
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
2-N,2-N-dimethyl-4-N-[1-[2-(triazol-2-yl)ethyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 175649042
2-N,2-N-dimethyl-4-N-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172900281
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-ethoxypyrimidin-4-amine
CID 133490649

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine (CID 172901558) is 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nccc(NC2CCN(Cc3ccc(F)c(F)c3)C2)n1.
What is the InChIKey of 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is MJACYLJWVWUTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5/c1-23(2)17-20-7-5-16(22-17)21-13-6-8-24(11-13)10-12-3-4-14(18)15(19)9-12/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 333.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 172901558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).