4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide

C25H28ClN5O4 — CID 153391600

IUPAC4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide
SMILESCC(C)c1cc(C(=O)NC2=NCCC(=O)N2)ccc1Nc1cccc(C(=O)N2CCOCC2)c1Cl
InChIInChI=1S/C25H28ClN5O4/c1-15(2)18-14-16(23(33)30-25-27-9-8-21(32)29-25)6-7-19(18)28-20-5-3-4-17(22(20)26)24(34)31-10-12-35-13-11-31/h3-7,14-15,28H,8-13H2,1-2H3,(H2,27,29,30,32,33)
InChIKeyYXLBGBKBEGKWMO-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.29
Rot. Bonds5

About 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide

4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide (PubChem CID 153391600) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide
PubChem CID153391600
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide
SMILESCC(C)c1cc(C(=O)NC2=NCCC(=O)N2)ccc1Nc1cccc(C(=O)N2CCOCC2)c1Cl
InChIInChI=1S/C25H28ClN5O4/c1-15(2)18-14-16(23(33)30-25-27-9-8-21(32)29-25)6-7-19(18)28-20-5-3-4-17(22(20)26)24(34)31-10-12-35-13-11-31/h3-7,14-15,28H,8-13H2,1-2H3,(H2,27,29,30,32,33)
InChIKeyYXLBGBKBEGKWMO-UHFFFAOYSA-N
XLogP3.29
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide?
The IUPAC name of 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide (CID 153391600) is 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide.
What is the SMILES notation for 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide?
The canonical SMILES for 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide is CC(C)c1cc(C(=O)NC2=NCCC(=O)N2)ccc1Nc1cccc(C(=O)N2CCOCC2)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide?
The InChIKey is YXLBGBKBEGKWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-15(2)18-14-16(23(33)30-25-27-9-8-21(32)29-25)6-7-19(18)28-20-5-3-4-17(22(20)26)24(34)31-10-12-35-13-11-31/h3-7,14-15,28H,8-13H2,1-2H3,(H2,27,29,30,32,33).
What are the key properties of 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide?
4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide has a molecular weight of 497.98 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide is sourced from PubChem (CID 153391600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).