6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide

C23H22ClFN4O2 — CID 58916800

IUPAC6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)ncn2)cc1C
InChIInChI=1S/C23H22ClFN4O2/c1-13-4-6-17(8-14(13)2)15(3)29-23(31)21-10-20(27-12-28-21)22(30)26-11-16-5-7-19(25)18(24)9-16/h4-10,12,15H,11H2,1-3H3,(H,26,30)(H,29,31)/t15-/m0/s1
InChIKeyGYINOSSVOIXQKB-HNNXBMFYSA-N
MW440.91 g/mol
LogP4.31
Rot. Bonds6

About 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide

6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58916800) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide
PubChem CID58916800
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)ncn2)cc1C
InChIInChI=1S/C23H22ClFN4O2/c1-13-4-6-17(8-14(13)2)15(3)29-23(31)21-10-20(27-12-28-21)22(30)26-11-16-5-7-19(25)18(24)9-16/h4-10,12,15H,11H2,1-3H3,(H,26,30)(H,29,31)/t15-/m0/s1
InChIKeyGYINOSSVOIXQKB-HNNXBMFYSA-N
XLogP4.31
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 146634734
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CID 146370834
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CID 91899264
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CID 146634281
CID 146634281
CID 69428747
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CID 117892479
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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide (CID 58916800) is 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide is Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)ncn2)cc1C.
What is the InChIKey of 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is GYINOSSVOIXQKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-13-4-6-17(8-14(13)2)15(3)29-23(31)21-10-20(27-12-28-21)22(30)26-11-16-5-7-19(25)18(24)9-16/h4-10,12,15H,11H2,1-3H3,(H,26,30)(H,29,31)/t15-/m0/s1.
What are the key properties of 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide?
6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 440.91 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58916800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).