methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate

C10H14ClN3O2 — CID 129367589

IUPACmethyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1ccnc(Cl)n1)C(C)C
InChIInChI=1S/C10H14ClN3O2/c1-6(2)8(9(15)16-3)13-7-4-5-12-10(11)14-7/h4-6,8H,1-3H3,(H,12,13,14)/t8-/m0/s1
InChIKeyUQNYQBDUOQZQRZ-QMMMGPOBSA-N
MW243.69 g/mol
LogP1.74
Rot. Bonds4

About methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 129367589) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID129367589
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Namemethyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1ccnc(Cl)n1)C(C)C
InChIInChI=1S/C10H14ClN3O2/c1-6(2)8(9(15)16-3)13-7-4-5-12-10(11)14-7/h4-6,8H,1-3H3,(H,12,13,14)/t8-/m0/s1
InChIKeyUQNYQBDUOQZQRZ-QMMMGPOBSA-N
XLogP1.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2-chloropyrimidin-4-yl)amino]-3-hydroxypropanoate
CID 129353760
2-[(2-chloropyrimidin-4-yl)amino]propanamide
CID 62343252
2-chloro-N-(3-methylbutan-2-yl)pyrimidin-4-amine
CID 62338504
2-chloro-N-[(2R)-3-methylbutan-2-yl]pyrimidin-4-amine
CID 94405665
(3S)-3-N-(2-chloropyrimidin-4-yl)-4-methylpentane-2,3-diamine
CID 130469662
methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate
CID 114999989
methyl 3-methyl-2-[[6-(methylamino)-2-pyridinyl]amino]butanoate
CID 80811711
2-amino-N-(2-chloropyrimidin-4-yl)-3-methylbutanamide
CID 116795069
methyl 3-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]butanoate
CID 113367705
methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80953741
2-amino-N-(2-chloropyrimidin-4-yl)-4-methoxybutanamide
CID 116795128
methyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-chloropyrimidin-4-yl)amino]propanoate
CID 145392940

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate (CID 129367589) is methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1ccnc(Cl)n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is UQNYQBDUOQZQRZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-6(2)8(9(15)16-3)13-7-4-5-12-10(11)14-7/h4-6,8H,1-3H3,(H,12,13,14)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 243.69 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 129367589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).