4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

C27H27N5O5 — CID 58784401

IUPAC4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1
InChIInChI=1S/C27H27N5O5/c33-25(28-15-18-1-4-20(5-2-18)27(35)32-8-11-36-12-9-32)22-14-23(31-17-30-22)26(34)29-16-19-3-6-24-21(13-19)7-10-37-24/h1-6,13-14,17H,7-12,15-16H2,(H,28,33)(H,29,34)
InChIKeyQQEJVODOTVLNMR-UHFFFAOYSA-N
MW501.54 g/mol
LogP1.74
Rot. Bonds7

About 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58784401) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58784401
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1
InChIInChI=1S/C27H27N5O5/c33-25(28-15-18-1-4-20(5-2-18)27(35)32-8-11-36-12-9-32)22-14-23(31-17-30-22)26(34)29-16-19-3-6-24-21(13-19)7-10-37-24/h1-6,13-14,17H,7-12,15-16H2,(H,28,33)(H,29,34)
InChIKeyQQEJVODOTVLNMR-UHFFFAOYSA-N
XLogP1.74
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-propanoylpyrimidine-4-carboxamide
CID 142891379
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[(4-heptan-3-yloxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane
CID 142891394
4-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787047
N-[(4-chlorophenyl)methyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045422
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzamide
CID 110787075
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(dimethylamino)benzamide
CID 2738883
N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 153344851
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784346
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708804
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4-oxobutanamide
CID 32862262

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 58784401) is 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1.
What is the InChIKey of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is QQEJVODOTVLNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c33-25(28-15-18-1-4-20(5-2-18)27(35)32-8-11-36-12-9-32)22-14-23(31-17-30-22)26(34)29-16-19-3-6-24-21(13-19)7-10-37-24/h1-6,13-14,17H,7-12,15-16H2,(H,28,33)(H,29,34).
What are the key properties of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 501.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58784401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).