4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane

C30H37ClN4 — CID 91171853

IUPAC4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane
SMILESCC.CC.CCN(CCCl)c1ccc(Nc2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C26H25ClN4.2C2H6/c1-2-31(16-15-27)24-13-11-23(12-14-24)30-26-18-25(28-19-29-26)22-10-6-9-21(17-22)20-7-4-3-5-8-20;2*1-2/h3-14,17-19H,2,15-16H2,1H3,(H,28,29,30);2*1-2H3
InChIKeyDQPPKMZBNVOOIE-UHFFFAOYSA-N
MW489.11 g/mol
LogP8.67
Rot. Bonds8

About 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane

4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane (PubChem CID 91171853) has the molecular formula C30H37ClN4 and a molecular weight of 489.11 g/mol. Its IUPAC name is 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane.

Molecular Properties

Compound Name4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane
PubChem CID91171853
Molecular FormulaC30H37ClN4
Molecular Weight489.11 g/mol
Exact Mass488.27
IUPAC Name4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane
SMILESCC.CC.CCN(CCCl)c1ccc(Nc2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1
InChIInChI=1S/C26H25ClN4.2C2H6/c1-2-31(16-15-27)24-13-11-23(12-14-24)30-26-18-25(28-19-29-26)22-10-6-9-21(17-22)20-7-4-3-5-8-20;2*1-2/h3-14,17-19H,2,15-16H2,1H3,(H,28,29,30);2*1-2H3
InChIKeyDQPPKMZBNVOOIE-UHFFFAOYSA-N
XLogP8.67
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.11
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]-4-N-tritiophosphanylbenzene-1,4-diamine
CID 59035129
4-N-ethyl-4-N-[2-(2-morpholin-4-ylethylamino)ethyl]-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine
CID 11398317
6-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112865025
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
4-N-[4-(diethylamino)phenyl]pyrimidine-4,6-diamine
CID 66669959
N-[2-[4-[butanoyl-[6-(3-phenylphenyl)pyrimidin-4-yl]amino]-N-ethylanilino]ethyl]butanamide
CID 59035110
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
N-(6-methyl-3-pyridinyl)-6-phenylpyrimidin-4-amine
CID 58119047
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783476

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane?
The IUPAC name of 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane (CID 91171853) is 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane.
What is the SMILES notation for 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane?
The canonical SMILES for 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane is CC.CC.CCN(CCCl)c1ccc(Nc2cc(-c3cccc(-c4ccccc4)c3)ncn2)cc1.
What is the InChIKey of 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane?
The InChIKey is DQPPKMZBNVOOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4.2C2H6/c1-2-31(16-15-27)24-13-11-23(12-14-24)30-26-18-25(28-19-29-26)22-10-6-9-21(17-22)20-7-4-3-5-8-20;2*1-2/h3-14,17-19H,2,15-16H2,1H3,(H,28,29,30);2*1-2H3.
What are the key properties of 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane?
4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane has a molecular weight of 489.11 g/mol, XLogP of 8.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloroethyl)-4-N-ethyl-1-N-[6-(3-phenylphenyl)pyrimidin-4-yl]benzene-1,4-diamine;ethane is sourced from PubChem (CID 91171853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).