ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate

C15H15ClN4O4 — CID 139921560

IUPACethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ncn1
InChIInChI=1S/C15H15ClN4O4/c1-2-24-15(21)12(19-14-8-13(16)17-9-18-14)7-10-3-5-11(6-4-10)20(22)23/h3-6,8-9,12H,2,7H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeySKSYMVWXWCZJQD-LBPRGKRZSA-N
MW350.76 g/mol
LogP2.62
Rot. Bonds7

About ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate

ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate (PubChem CID 139921560) has the molecular formula C15H15ClN4O4 and a molecular weight of 350.76 g/mol. Its IUPAC name is ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate
PubChem CID139921560
Molecular FormulaC15H15ClN4O4
Molecular Weight350.76 g/mol
Exact Mass350.08
IUPAC Nameethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ncn1
InChIInChI=1S/C15H15ClN4O4/c1-2-24-15(21)12(19-14-8-13(16)17-9-18-14)7-10-3-5-11(6-4-10)20(22)23/h3-6,8-9,12H,2,7H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeySKSYMVWXWCZJQD-LBPRGKRZSA-N
XLogP2.62
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 12986828
ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
CID 58629287
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 114156623
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate (CID 139921560) is ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ncn1.
What is the InChIKey of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is SKSYMVWXWCZJQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15ClN4O4/c1-2-24-15(21)12(19-14-8-13(16)17-9-18-14)7-10-3-5-11(6-4-10)20(22)23/h3-6,8-9,12H,2,7H2,1H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate?
ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 350.76 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 139921560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).