(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide

C20H18ClN5O3 — CID 130262477

IUPAC(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1
InChIInChI=1S/C20H18ClN5O3/c1-11(19(22)28)24-17-9-16(12(2)27)25-20(26-17)13-3-6-15(7-4-13)29-18-8-5-14(21)10-23-18/h3-11H,1-2H3,(H2,22,28)(H,24,25,26)/t11-/m0/s1
InChIKeyQQEVLZOSYOANLS-NSHDSACASA-N
MW411.85 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide

(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide (PubChem CID 130262477) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
PubChem CID130262477
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
SMILESCC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1
InChIInChI=1S/C20H18ClN5O3/c1-11(19(22)28)24-17-9-16(12(2)27)25-20(26-17)13-3-6-15(7-4-13)29-18-8-5-14(21)10-23-18/h3-11H,1-2H3,(H2,22,28)(H,24,25,26)/t11-/m0/s1
InChIKeyQQEVLZOSYOANLS-NSHDSACASA-N
XLogP3.47
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide with MolForge

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Related Compounds

(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262815
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262838
6-[[(2S)-3-oxobutan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 118653178
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653186
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540865
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 90390161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide (CID 130262477) is (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide is CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1.
What is the InChIKey of (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
The InChIKey is QQEVLZOSYOANLS-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-11(19(22)28)24-17-9-16(12(2)27)25-20(26-17)13-3-6-15(7-4-13)29-18-8-5-14(21)10-23-18/h3-11H,1-2H3,(H2,22,28)(H,24,25,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide?
(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide has a molecular weight of 411.85 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 130262477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).