(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide

C18H17Cl2N5O3 — CID 118711050

IUPAC(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide
SMILESCOC[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C18H17Cl2N5O3/c1-28-10-15(18(27)23-9-14-2-3-22-16(8-21)24-14)25-17(26)6-11-4-12(19)7-13(20)5-11/h2-5,7,15H,6,9-10H2,1H3,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeySEOPFNFBRKAXBL-HNNXBMFYSA-N
MW422.27 g/mol
LogP1.65
Rot. Bonds8

About (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide

(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide (PubChem CID 118711050) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide
PubChem CID118711050
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide
SMILESCOC[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C18H17Cl2N5O3/c1-28-10-15(18(27)23-9-14-2-3-22-16(8-21)24-14)25-17(26)6-11-4-12(19)7-13(20)5-11/h2-5,7,15H,6,9-10H2,1H3,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeySEOPFNFBRKAXBL-HNNXBMFYSA-N
XLogP1.65
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide?
The IUPAC name of (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide (CID 118711050) is (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide.
What is the SMILES notation for (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide?
The canonical SMILES for (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide is COC[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1.
What is the InChIKey of (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide?
The InChIKey is SEOPFNFBRKAXBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-28-10-15(18(27)23-9-14-2-3-22-16(8-21)24-14)25-17(26)6-11-4-12(19)7-13(20)5-11/h2-5,7,15H,6,9-10H2,1H3,(H,23,27)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide?
(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide has a molecular weight of 422.27 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide is sourced from PubChem (CID 118711050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).