N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide

C30H32N4O3 — CID 70325835

IUPACN-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide
SMILESO=C(NCCCC1C=CC=CC1)c1cnc(N2CCOCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H32N4O3/c35-29(31-17-7-10-23-8-3-1-4-9-23)27-22-32-30(34-18-20-36-21-19-34)33-28(27)24-13-15-26(16-14-24)37-25-11-5-2-6-12-25/h1-6,8,11-16,22-23H,7,9-10,17-21H2,(H,31,35)
InChIKeyVUONUDCEIJXDRO-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.41
Rot. Bonds9

About N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide

N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 70325835) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide
PubChem CID70325835
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide
SMILESO=C(NCCCC1C=CC=CC1)c1cnc(N2CCOCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H32N4O3/c35-29(31-17-7-10-23-8-3-1-4-9-23)27-22-32-30(34-18-20-36-21-19-34)33-28(27)24-13-15-26(16-14-24)37-25-11-5-2-6-12-25/h1-6,8,11-16,22-23H,7,9-10,17-21H2,(H,31,35)
InChIKeyVUONUDCEIJXDRO-UHFFFAOYSA-N
XLogP5.41
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-yl-4-(4-phenoxyphenyl)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 11518860
4-methyl-2-morpholin-4-yl-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 66504043
2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-phenoxypyrimidine-5-carboxamide
CID 42670493
2-morpholin-4-yl-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109300479
4-(2-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 59421229
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-morpholin-4-yl-4-pyridin-3-ylpyrimidine-5-carboxamide
CID 91952635
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-morpholin-4-yl-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 91952538
N-benzyl-2-morpholin-4-yl-4-(4-phenoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 70325945
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66505704
4-methyl-2-morpholin-4-yl-N-(2-thiophen-2-ylethyl)pyrimidine-5-carboxamide
CID 20959640
4-(2-fluorophenyl)-2-morpholin-4-yl-N-(2-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 59421325
4-methyl-2-morpholin-4-yl-N-phenylpyrimidine-5-carboxamide
CID 66504097

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide (CID 70325835) is N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide is O=C(NCCCC1C=CC=CC1)c1cnc(N2CCOCC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is VUONUDCEIJXDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c35-29(31-17-7-10-23-8-3-1-4-9-23)27-22-32-30(34-18-20-36-21-19-34)33-28(27)24-13-15-26(16-14-24)37-25-11-5-2-6-12-25/h1-6,8,11-16,22-23H,7,9-10,17-21H2,(H,31,35).
What are the key properties of N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide?
N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-2,4-dien-1-ylpropyl)-2-morpholin-4-yl-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 70325835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).