N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide

C36H30ClFN4O — CID 118283974

IUPACN-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide
SMILESCC1=C(CN(C(=O)c2ccccc2)[C@@H](C)c2ccc3ccccc3c2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C36H30ClFN4O/c1-23-33(40-35(32-14-8-9-19-39-32)41-34(23)30-18-17-29(38)21-31(30)37)22-42(36(43)26-11-4-3-5-12-26)24(2)27-16-15-25-10-6-7-13-28(25)20-27/h3-21,24,34H,22H2,1-2H3,(H,40,41)/t24-,34?/m0/s1
InChIKeyIADTZNYHODVXLH-MKRZTQLASA-N
MW589.11 g/mol
LogP8.30
Rot. Bonds7

About N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide

N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide (PubChem CID 118283974) has the molecular formula C36H30ClFN4O and a molecular weight of 589.11 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide
PubChem CID118283974
Molecular FormulaC36H30ClFN4O
Molecular Weight589.11 g/mol
Exact Mass588.21
IUPAC NameN-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide
SMILESCC1=C(CN(C(=O)c2ccccc2)[C@@H](C)c2ccc3ccccc3c2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C36H30ClFN4O/c1-23-33(40-35(32-14-8-9-19-39-32)41-34(23)30-18-17-29(38)21-31(30)37)22-42(36(43)26-11-4-3-5-12-26)24(2)27-16-15-25-10-6-7-13-28(25)20-27/h3-21,24,34H,22H2,1-2H3,(H,40,41)/t24-,34?/m0/s1
InChIKeyIADTZNYHODVXLH-MKRZTQLASA-N
XLogP8.30
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide?
The IUPAC name of N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide (CID 118283974) is N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide.
What is the SMILES notation for N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide?
The canonical SMILES for N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide is CC1=C(CN(C(=O)c2ccccc2)[C@@H](C)c2ccc3ccccc3c2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide?
The InChIKey is IADTZNYHODVXLH-MKRZTQLASA-N. The full InChI is InChI=1S/C36H30ClFN4O/c1-23-33(40-35(32-14-8-9-19-39-32)41-34(23)30-18-17-29(38)21-31(30)37)22-42(36(43)26-11-4-3-5-12-26)24(2)27-16-15-25-10-6-7-13-28(25)20-27/h3-21,24,34H,22H2,1-2H3,(H,40,41)/t24-,34?/m0/s1.
What are the key properties of N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide?
N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide has a molecular weight of 589.11 g/mol, XLogP of 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-fluorophenyl)-5-methyl-2-pyridin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-N-[(1S)-1-naphthalen-2-ylethyl]benzamide is sourced from PubChem (CID 118283974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).