5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C30H31ClN4O3 — CID 147209298

IUPAC5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1CCc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN4O3/c1-21-3-14-27(28(19-21)36-2)38-29-23(7-4-22-5-8-24(31)9-6-22)20-32-30(34-29)33-25-10-12-26(13-11-25)35-15-17-37-18-16-35/h3,5-6,8-14,19-20H,4,7,15-18H2,1-2H3,(H,32,33,34)
InChIKeyCEWMUNQZHHYIJJ-UHFFFAOYSA-N
MW531.06 g/mol
LogP6.60
Rot. Bonds9

About 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 147209298) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID147209298
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC Name5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1CCc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN4O3/c1-21-3-14-27(28(19-21)36-2)38-29-23(7-4-22-5-8-24(31)9-6-22)20-32-30(34-29)33-25-10-12-26(13-11-25)35-15-17-37-18-16-35/h3,5-6,8-14,19-20H,4,7,15-18H2,1-2H3,(H,32,33,34)
InChIKeyCEWMUNQZHHYIJJ-UHFFFAOYSA-N
XLogP6.60
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxy-4-methylphenoxy)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,5-diamine
CID 137365228
5-chloro-N-(2-methoxy-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 141139716
4-[[4-(aminomethyl)cyclohexyl]methoxy]-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385710
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
4-[(4-chloro-3-methoxyphenyl)methyl]-5-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147825939
2-chloro-6,7-dimethoxy-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 22693013
2-N-(4-chlorophenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 42477743
methanamine;methanol;3-methoxy-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzaldehyde
CID 144699807
4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905033
N-(2-methoxy-5-methylphenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 7589328
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 7192046

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 147209298) is 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1CCc1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is CEWMUNQZHHYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c1-21-3-14-27(28(19-21)36-2)38-29-23(7-4-22-5-8-24(31)9-6-22)20-32-30(34-29)33-25-10-12-26(13-11-25)35-15-17-37-18-16-35/h3,5-6,8-14,19-20H,4,7,15-18H2,1-2H3,(H,32,33,34).
What are the key properties of 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 531.06 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 147209298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).