4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide

C28H33N7O5 — CID 53330377

IUPAC4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)Nc2ccc(-c3ncc(OCCN4CCOCC4)c(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C28H33N7O5/c29-25(36)20-1-5-22(6-2-20)31-28(37)32-23-7-3-21(4-8-23)26-30-19-24(27(33-26)35-12-16-39-17-13-35)40-18-11-34-9-14-38-15-10-34/h1-8,19H,9-18H2,(H2,29,36)(H2,31,32,37)
InChIKeyVDSJMCAHMKPWGW-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.43
Rot. Bonds9

About 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide

4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 53330377) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
PubChem CID53330377
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Name4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)Nc2ccc(-c3ncc(OCCN4CCOCC4)c(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C28H33N7O5/c29-25(36)20-1-5-22(6-2-20)31-28(37)32-23-7-3-21(4-8-23)26-30-19-24(27(33-26)35-12-16-39-17-13-35)40-18-11-34-9-14-38-15-10-34/h1-8,19H,9-18H2,(H2,29,36)(H2,31,32,37)
InChIKeyVDSJMCAHMKPWGW-UHFFFAOYSA-N
XLogP2.43
TPSA144.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide (CID 53330377) is 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide is NC(=O)c1ccc(NC(=O)Nc2ccc(-c3ncc(OCCN4CCOCC4)c(N4CCOCC4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
The InChIKey is VDSJMCAHMKPWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c29-25(36)20-1-5-22(6-2-20)31-28(37)32-23-7-3-21(4-8-23)26-30-19-24(27(33-26)35-12-16-39-17-13-35)40-18-11-34-9-14-38-15-10-34/h1-8,19H,9-18H2,(H2,29,36)(H2,31,32,37).
What are the key properties of 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide?
4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 547.62 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 53330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).