6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine

C21H21ClN6O — CID 145062178

IUPAC6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1ccc(-c2cc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1N
InChIInChI=1S/C21H21ClN6O/c22-16-3-5-17(6-4-16)25-20-12-19(14-1-2-15(13-23)18(24)11-14)26-21(27-20)28-7-9-29-10-8-28/h1-6,11-13,23H,7-10,24H2,(H,25,26,27)/b23-13+
InChIKeyBXVHZHKMFMJHSR-YDZHTSKRSA-N
MW408.89 g/mol
LogP3.96
Rot. Bonds5

About 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine

6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 145062178) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID145062178
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1ccc(-c2cc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1N
InChIInChI=1S/C21H21ClN6O/c22-16-3-5-17(6-4-16)25-20-12-19(14-1-2-15(13-23)18(24)11-14)26-21(27-20)28-7-9-29-10-8-28/h1-6,11-13,23H,7-10,24H2,(H,25,26,27)/b23-13+
InChIKeyBXVHZHKMFMJHSR-YDZHTSKRSA-N
XLogP3.96
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561384
6-[4-methanimidoyl-3-(methylamino)phenyl]-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 145062330
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
4-[[6-[3-(cyclobutylamino)-4-methanimidoylphenyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoic acid
CID 145062296
N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 121272441
6-(2-aminopyrimidin-5-yl)-N-(4-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507485
N-(4-chlorophenyl)-6-[1-[3-(dimethylamino)propyl]-3-methylindazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272239
6-(6-amino-3-pyridinyl)-N-(6-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507565
6-(6-amino-3-pyridinyl)-N-(3,4-dimethoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 59507868
N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936399
N-[6-(3-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]-1H-indazol-5-amine
CID 52946107
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine (CID 145062178) is 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine is [H]/N=C/c1ccc(-c2cc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1N.
What is the InChIKey of 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is BXVHZHKMFMJHSR-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21ClN6O/c22-16-3-5-17(6-4-16)25-20-12-19(14-1-2-15(13-23)18(24)11-14)26-21(27-20)28-7-9-29-10-8-28/h1-6,11-13,23H,7-10,24H2,(H,25,26,27)/b23-13+.
What are the key properties of 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine?
6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 408.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-4-methanimidoylphenyl)-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 145062178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).