4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine

C22H23ClN4O — CID 112880669

IUPAC4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1cc(NCC2CCCO2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H23ClN4O/c1-15-12-17(23)9-10-19(15)25-21-13-20(24-14-18-8-5-11-28-18)26-22(27-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H2,24,25,26,27)
InChIKeyKXFLNGFIZNZSNI-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.44
Rot. Bonds6

About 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine

4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880669) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
PubChem CID112880669
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1cc(NCC2CCCO2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H23ClN4O/c1-15-12-17(23)9-10-19(15)25-21-13-20(24-14-18-8-5-11-28-18)26-22(27-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H2,24,25,26,27)
InChIKeyKXFLNGFIZNZSNI-UHFFFAOYSA-N
XLogP5.44
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870102
4-N-(3-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880667
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912686
4-N-(2-ethoxyphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880675
6-hydrazinyl-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 115916260
6-N-[(2-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880613
4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880638
2-N-(4-chloro-2-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729091
6-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880618
4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
CID 112880896
2-methyl-6-N-(oxolan-2-ylmethyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870088
N-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853553

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine (CID 112880669) is 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine is Cc1cc(Cl)ccc1Nc1cc(NCC2CCCO2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
The InChIKey is KXFLNGFIZNZSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15-12-17(23)9-10-19(15)25-21-13-20(24-14-18-8-5-11-28-18)26-22(27-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine has a molecular weight of 394.91 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).