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

C29H28ClN5O3 — CID 137365231

IUPAC5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN5O3/c1-20-3-12-26(27(17-20)36-2)38-28-25(31-18-21-4-6-22(30)7-5-21)19-32-29(34-28)33-23-8-10-24(11-9-23)35-13-15-37-16-14-35/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/b31-18+
InChIKeyDRSUSZVETIFRMC-FDAWAROLSA-N
MW530.03 g/mol
LogP6.57
Rot. Bonds8

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

5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 137365231) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID137365231
Molecular FormulaC29H28ClN5O3
Molecular Weight530.03 g/mol
Exact Mass529.19
IUPAC Name5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCOc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClN5O3/c1-20-3-12-26(27(17-20)36-2)38-28-25(31-18-21-4-6-22(30)7-5-21)19-32-29(34-28)33-23-8-10-24(11-9-23)35-13-15-37-16-14-35/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/b31-18+
InChIKeyDRSUSZVETIFRMC-FDAWAROLSA-N
XLogP6.57
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 56.57
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-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 137365231) is 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is DRSUSZVETIFRMC-FDAWAROLSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c1-20-3-12-26(27(17-20)36-2)38-28-25(31-18-21-4-6-22(30)7-5-21)19-32-29(34-28)33-23-8-10-24(11-9-23)35-13-15-37-16-14-35/h3-12,17-19H,13-16H2,1-2H3,(H,32,33,34)/b31-18+.
What are the key properties of 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 530.03 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 137365231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).