methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate

C12H20N4O2 — CID 163293155

IUPACmethyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCc1ncncc1N)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-4-8(2)11(12(17)18-3)15-6-10-9(13)5-14-7-16-10/h5,7-8,11,15H,4,6,13H2,1-3H3/t8-,11-/m0/s1
InChIKeyQGTHNFYRWAJVBC-KWQFWETISA-N
MW252.32 g/mol
LogP0.74
Rot. Bonds6

About methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate

methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate (PubChem CID 163293155) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate
PubChem CID163293155
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCc1ncncc1N)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-4-8(2)11(12(17)18-3)15-6-10-9(13)5-14-7-16-10/h5,7-8,11,15H,4,6,13H2,1-3H3/t8-,11-/m0/s1
InChIKeyQGTHNFYRWAJVBC-KWQFWETISA-N
XLogP0.74
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578651
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578656
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
methyl 3-methyl-2-[(2-propylpyrazol-3-yl)methylamino]pentanoate
CID 114555320
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
methyl 3-methyl-2-(2-pyridin-4-ylethylamino)pentanoate
CID 126813614
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
methyl 2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylpentanoate
CID 43732460

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate (CID 163293155) is methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate is CC[C@H](C)[C@H](NCc1ncncc1N)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate?
The InChIKey is QGTHNFYRWAJVBC-KWQFWETISA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-8(2)11(12(17)18-3)15-6-10-9(13)5-14-7-16-10/h5,7-8,11,15H,4,6,13H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate?
methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate has a molecular weight of 252.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(5-aminopyrimidin-4-yl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 163293155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).