2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine

C23H21ClN6 — CID 11553475

IUPAC2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(NCCc2ccccc2Cl)n1)c1ccnc(-c2ccccc2)n1
InChIInChI=1S/C23H21ClN6/c1-30(20-12-15-25-22(28-20)18-8-3-2-4-9-18)21-13-16-27-23(29-21)26-14-11-17-7-5-6-10-19(17)24/h2-10,12-13,15-16H,11,14H2,1H3,(H,26,27,29)
InChIKeyPBHILHVLEJEABI-UHFFFAOYSA-N
MW416.92 g/mol
LogP5.01
Rot. Bonds7

About 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine

2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 11553475) has the molecular formula C23H21ClN6 and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
PubChem CID11553475
Molecular FormulaC23H21ClN6
Molecular Weight416.92 g/mol
Exact Mass416.15
IUPAC Name2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(NCCc2ccccc2Cl)n1)c1ccnc(-c2ccccc2)n1
InChIInChI=1S/C23H21ClN6/c1-30(20-12-15-25-22(28-20)18-8-3-2-4-9-18)21-13-16-27-23(29-21)26-14-11-17-7-5-6-10-19(17)24/h2-10,12-13,15-16H,11,14H2,1H3,(H,26,27,29)
InChIKeyPBHILHVLEJEABI-UHFFFAOYSA-N
XLogP5.01
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[2-(2-fluorophenyl)ethyl]-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112894601
4-N-[6-(4-chlorophenyl)-2-pyridinyl]-4-N-methyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 58617520
2-N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 58617470
tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate
CID 143209423
2-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112901442
2-N-[2-(2-methoxyphenyl)ethyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112895036
4-N-methyl-2-N-(2-phenylethyl)-4-N-(5-phenyl-6-phenylmethoxy-3-pyridinyl)pyrimidine-2,4-diamine
CID 11511463
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891807
2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 72999657
4-N-[(2-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891650
4-N-[(2-methoxyphenyl)methyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80778639
tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate
CID 87909444

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine (CID 11553475) is 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine is CN(c1ccnc(NCCc2ccccc2Cl)n1)c1ccnc(-c2ccccc2)n1.
What is the InChIKey of 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is PBHILHVLEJEABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6/c1-30(20-12-15-25-22(28-20)18-8-3-2-4-9-18)21-13-16-27-23(29-21)26-14-11-17-7-5-6-10-19(17)24/h2-10,12-13,15-16H,11,14H2,1H3,(H,26,27,29).
What are the key properties of 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine?
2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 416.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-chlorophenyl)ethyl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11553475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).