2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

C17H28N4O3 — CID 99952424

IUPAC2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCC(C)[C@H](O)C1CCN(Cc2cnc(N(C)CC(=O)O)nc2)CC1
InChIInChI=1S/C17H28N4O3/c1-12(2)16(24)14-4-6-21(7-5-14)10-13-8-18-17(19-9-13)20(3)11-15(22)23/h8-9,12,14,16,24H,4-7,10-11H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyADJZTMJQPNEXMY-INIZCTEOSA-N
MW336.44 g/mol
LogP1.23
Rot. Bonds7

About 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 99952424) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID99952424
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCC(C)[C@H](O)C1CCN(Cc2cnc(N(C)CC(=O)O)nc2)CC1
InChIInChI=1S/C17H28N4O3/c1-12(2)16(24)14-4-6-21(7-5-14)10-13-8-18-17(19-9-13)20(3)11-15(22)23/h8-9,12,14,16,24H,4-7,10-11H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyADJZTMJQPNEXMY-INIZCTEOSA-N
XLogP1.23
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid with MolForge

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Related Compounds

(3S*,4S*)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol
CID 72877463
N-(5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}pyrimidin-2-yl)glycine
CID 74235077
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
5-[(3-Methoxy-4-methylpiperidin-1-yl)methyl]pyrimidine
CID 121516400
[(5-{[(Cyclopentylmethyl)(methyl)amino]methyl}pyrimidin-2-YL)(methyl)amino]acetic acid
CID 122558273
2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
CID 164637363
(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 131984695
(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 131985352
1-[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 131985372
Ethane;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 145380210
Ethane;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 155573664
Methyl 2-[3-hydroxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
CID 168150282

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (CID 99952424) is 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is CC(C)[C@H](O)C1CCN(Cc2cnc(N(C)CC(=O)O)nc2)CC1.
What is the InChIKey of 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is ADJZTMJQPNEXMY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12(2)16(24)14-4-6-21(7-5-14)10-13-8-18-17(19-9-13)20(3)11-15(22)23/h8-9,12,14,16,24H,4-7,10-11H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 336.44 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[(1S)-1-hydroxy-2-methylpropyl]piperidin-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 99952424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).