4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

C21H23N5O — CID 112935622

IUPAC4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESc1ccc(-c2cc(NCC3CCCO3)nc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C21H23N5O/c1-2-5-17(6-3-1)19-13-20(23-15-18-7-4-12-27-18)26-21(25-19)24-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H2,23,24,25,26)
InChIKeyZDEXDWWRIWXMSD-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.74
Rot. Bonds7

About 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112935622) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112935622
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESc1ccc(-c2cc(NCC3CCCO3)nc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C21H23N5O/c1-2-5-17(6-3-1)19-13-20(23-15-18-7-4-12-27-18)26-21(25-19)24-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H2,23,24,25,26)
InChIKeyZDEXDWWRIWXMSD-UHFFFAOYSA-N
XLogP3.74
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935698
2-N-[2-(dimethylamino)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935599
2-N-(oxolan-2-ylmethyl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932649
2-N-[3-(dimethylamino)propyl]-4-N-[[(2R)-oxolan-2-yl]methyl]-6-phenylpyrimidine-2,4-diamine
CID 124749031
4-N-[2-(dimethylamino)ethyl]-2-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935690
2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
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-[2-(cyclohexen-1-yl)ethyl]-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934822
2-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935683
2-N-(3,4-difluorophenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935688
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671

Frequently Asked Questions

What is the IUPAC name of 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (CID 112935622) is 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is c1ccc(-c2cc(NCC3CCCO3)nc(NCc3ccncc3)n2)cc1.
What is the InChIKey of 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is ZDEXDWWRIWXMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-5-17(6-3-1)19-13-20(23-15-18-7-4-12-27-18)26-21(25-19)24-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H2,23,24,25,26).
What are the key properties of 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 361.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112935622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).