4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

C27H28ClFN6O4 — CID 58784346

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C27H28ClFN6O4/c28-21-13-19(3-6-22(21)29)16-32-27(38)24-14-23(33-17-34-24)26(37)31-15-18-1-4-20(5-2-18)25(36)30-7-8-35-9-11-39-12-10-35/h1-6,13-14,17H,7-12,15-16H2,(H,30,36)(H,31,37)(H,32,38)
InChIKeyLLIPDXHVIWIYHJ-UHFFFAOYSA-N
MW555.01 g/mol
LogP2.19
Rot. Bonds10

About 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58784346) has the molecular formula C27H28ClFN6O4 and a molecular weight of 555.01 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58784346
Molecular FormulaC27H28ClFN6O4
Molecular Weight555.01 g/mol
Exact Mass554.18
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C27H28ClFN6O4/c28-21-13-19(3-6-22(21)29)16-32-27(38)24-14-23(33-17-34-24)26(37)31-15-18-1-4-20(5-2-18)25(36)30-7-8-35-9-11-39-12-10-35/h1-6,13-14,17H,7-12,15-16H2,(H,30,36)(H,31,37)(H,32,38)
InChIKeyLLIPDXHVIWIYHJ-UHFFFAOYSA-N
XLogP2.19
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109344634
4-N-[(3-methoxyphenyl)methyl]-6-N-[[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784359
N-[2-(4-chlorophenyl)ethyl]-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344446
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
N-(2-morpholin-4-ylethyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109344569
5-[(4-chlorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)pyrazine-2-carboxamide
CID 109277474
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045881
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
N-(2-morpholin-4-ylethyl)-4-[(propan-2-ylamino)methyl]benzamide
CID 89495259
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784401

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 58784346) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is O=C(NCCN1CCOCC1)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)ncn2)cc1.
What is the InChIKey of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LLIPDXHVIWIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4/c28-21-13-19(3-6-22(21)29)16-32-27(38)24-14-23(33-17-34-24)26(37)31-15-18-1-4-20(5-2-18)25(36)30-7-8-35-9-11-39-12-10-35/h1-6,13-14,17H,7-12,15-16H2,(H,30,36)(H,31,37)(H,32,38).
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 555.01 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58784346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).