5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C29H27Cl2N5O3 — CID 137365243

IUPAC5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H27Cl2N5O3/c1-19-3-8-26(27(13-19)37-2)39-28-25(32-17-20-14-21(30)16-22(31)15-20)18-33-29(35-28)34-23-4-6-24(7-5-23)36-9-11-38-12-10-36/h3-8,13-18H,9-12H2,1-2H3,(H,33,34,35)/b32-17+
InChIKeyNGHCAKYPVLEHKE-VTNSRFBWSA-N
MW564.47 g/mol
LogP7.22
Rot. Bonds8

About 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365243) has the molecular formula C29H27Cl2N5O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365243
Molecular FormulaC29H27Cl2N5O3
Molecular Weight564.47 g/mol
Exact Mass563.15
IUPAC Name5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H27Cl2N5O3/c1-19-3-8-26(27(13-19)37-2)39-28-25(32-17-20-14-21(30)16-22(31)15-20)18-33-29(35-28)34-23-4-6-24(7-5-23)36-9-11-38-12-10-36/h3-8,13-18H,9-12H2,1-2H3,(H,33,34,35)/b32-17+
InChIKeyNGHCAKYPVLEHKE-VTNSRFBWSA-N
XLogP7.22
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365243) is 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is NGHCAKYPVLEHKE-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3/c1-19-3-8-26(27(13-19)37-2)39-28-25(32-17-20-14-21(30)16-22(31)15-20)18-33-29(35-28)34-23-4-6-24(7-5-23)36-9-11-38-12-10-36/h3-8,13-18H,9-12H2,1-2H3,(H,33,34,35)/b32-17+.
What are the key properties of 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 564.47 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).