2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine

C21H20F2N4O — CID 112935688

IUPAC2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
SMILESFc1ccc(Nc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)cc1F
InChIInChI=1S/C21H20F2N4O/c22-17-9-8-15(11-18(17)23)25-21-26-19(14-5-2-1-3-6-14)12-20(27-21)24-13-16-7-4-10-28-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H2,24,25,26,27)
InChIKeyGQULZBANRNGHQO-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.76
Rot. Bonds6

About 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine

2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112935688) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112935688
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
SMILESFc1ccc(Nc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)cc1F
InChIInChI=1S/C21H20F2N4O/c22-17-9-8-15(11-18(17)23)25-21-26-19(14-5-2-1-3-6-14)12-20(27-21)24-13-16-7-4-10-28-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H2,24,25,26,27)
InChIKeyGQULZBANRNGHQO-UHFFFAOYSA-N
XLogP4.76
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3,4-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935650
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
4-N-(2-fluorophenyl)-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935750
2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935683
4-N-benzyl-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935698
4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112935622
2-N-[2-(dimethylamino)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935599
2-N-[3-(dimethylamino)propyl]-4-N-[[(2R)-oxolan-2-yl]methyl]-6-phenylpyrimidine-2,4-diamine
CID 124749031
2-N-(oxolan-2-ylmethyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932649

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine (CID 112935688) is 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine is Fc1ccc(Nc2nc(NCC3CCCO3)cc(-c3ccccc3)n2)cc1F.
What is the InChIKey of 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is GQULZBANRNGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-17-9-8-15(11-18(17)23)25-21-26-19(14-5-2-1-3-6-14)12-20(27-21)24-13-16-7-4-10-28-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H2,24,25,26,27).
What are the key properties of 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine?
2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 382.41 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112935688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).