2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine

C21H27F2N5 — CID 167262933

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
SMILESC=Cc1ccccc1CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C21H27F2N5/c1-5-14-8-6-7-9-15(14)12-25-17-16(24)18(27-19(26-17)20(2,3)4)28-11-10-21(22,23)13-28/h5-9H,1,10-13,24H2,2-4H3,(H,25,26,27)
InChIKeyDWWNSDXQUMTIAB-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.46
Rot. Bonds5

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine (PubChem CID 167262933) has the molecular formula C21H27F2N5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
PubChem CID167262933
Molecular FormulaC21H27F2N5
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine
SMILESC=Cc1ccccc1CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C21H27F2N5/c1-5-14-8-6-7-9-15(14)12-25-17-16(24)18(27-19(26-17)20(2,3)4)28-11-10-21(22,23)13-28/h5-9H,1,10-13,24H2,2-4H3,(H,25,26,27)
InChIKeyDWWNSDXQUMTIAB-UHFFFAOYSA-N
XLogP4.46
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
[2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonyl fluoride
CID 145421188
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
CID 71576491
[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
CID 138605928
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-(thietan-3-yl)pyrimidin-4-amine
CID 129044782
(3S)-1-[5-amino-6-[(2-chlorophenyl)methylamino]-2-morpholin-4-ylpyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 137381107
6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123468549
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
CID 71575750
2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine
CID 86305775

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine (CID 167262933) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine is C=Cc1ccccc1CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1N.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine?
The InChIKey is DWWNSDXQUMTIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5/c1-5-14-8-6-7-9-15(14)12-25-17-16(24)18(27-19(26-17)20(2,3)4)28-11-10-21(22,23)13-28/h5-9H,1,10-13,24H2,2-4H3,(H,25,26,27).
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine has a molecular weight of 387.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(2-ethenylphenyl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 167262933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).