4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene

C27H31N5 — CID 142190147

IUPAC4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene
SMILESCCc1ccccc1.Cc1ccc(-c2ccccc2)cc1-c1cc(NCCN)nc(N)n1
InChIInChI=1S/C19H21N5.C8H10/c1-13-7-8-15(14-5-3-2-4-6-14)11-16(13)17-12-18(22-10-9-20)24-19(21)23-17;1-2-8-6-4-3-5-7-8/h2-8,11-12H,9-10,20H2,1H3,(H3,21,22,23,24);3-7H,2H2,1H3
InChIKeyIWGGNBQASSPETE-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.32
Rot. Bonds6

About 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene

4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene (PubChem CID 142190147) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene
PubChem CID142190147
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC Name4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene
SMILESCCc1ccccc1.Cc1ccc(-c2ccccc2)cc1-c1cc(NCCN)nc(N)n1
InChIInChI=1S/C19H21N5.C8H10/c1-13-7-8-15(14-5-3-2-4-6-14)11-16(13)17-12-18(22-10-9-20)24-19(21)23-17;1-2-8-6-4-3-5-7-8/h2-8,11-12H,9-10,20H2,1H3,(H3,21,22,23,24);3-7H,2H2,1H3
InChIKeyIWGGNBQASSPETE-UHFFFAOYSA-N
XLogP5.32
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-aminopropyl)-6-phenylpyrimidine-2,4-diamine
CID 130209355
4-N-(2-aminoethyl)-6-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 143609875
4-chloro-6-[2-methyl-5-(4-methylphenyl)phenyl]pyrimidin-2-amine
CID 59104281
4-N-[2-(4-aminophenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 144972199
6-N-[2-[(2-amino-6-phenylpyrimidin-4-yl)amino]ethyl]-4-N-(2-methylpropyl)pyrimidine-2,4,6-triamine
CID 71681479
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
6-N-methyl-4-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 80777642
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
1-[3-[2-amino-6-(2-phenylethylamino)pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 118559411
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
4-N-(3-aminopropyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174775661
2-[[2-amino-6-[4-(2-aminoethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 162636438

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene?
The IUPAC name of 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene (CID 142190147) is 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene.
What is the SMILES notation for 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene?
The canonical SMILES for 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene is CCc1ccccc1.Cc1ccc(-c2ccccc2)cc1-c1cc(NCCN)nc(N)n1.
What is the InChIKey of 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene?
The InChIKey is IWGGNBQASSPETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.C8H10/c1-13-7-8-15(14-5-3-2-4-6-14)11-16(13)17-12-18(22-10-9-20)24-19(21)23-17;1-2-8-6-4-3-5-7-8/h2-8,11-12H,9-10,20H2,1H3,(H3,21,22,23,24);3-7H,2H2,1H3.
What are the key properties of 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene?
4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene has a molecular weight of 425.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-6-(2-methyl-5-phenylphenyl)pyrimidine-2,4-diamine;ethylbenzene is sourced from PubChem (CID 142190147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).