2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid

C12H18N6O4 — CID 7179697

IUPAC2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESC[C@H]1CCCN(c2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N6O4/c1-7-3-2-4-17(6-7)11-9(18(21)22)10(13)15-12(16-11)14-5-8(19)20/h7H,2-6H2,1H3,(H,19,20)(H3,13,14,15,16)/t7-/m0/s1
InChIKeyXQDQWAAEQFZMDC-ZETCQYMHSA-N
MW310.31 g/mol
LogP0.70
Rot. Bonds5

About 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid

2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid (PubChem CID 7179697) has the molecular formula C12H18N6O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
PubChem CID7179697
Molecular FormulaC12H18N6O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
SMILESC[C@H]1CCCN(c2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N6O4/c1-7-3-2-4-17(6-7)11-9(18(21)22)10(13)15-12(16-11)14-5-8(19)20/h7H,2-6H2,1H3,(H,19,20)(H3,13,14,15,16)/t7-/m0/s1
InChIKeyXQDQWAAEQFZMDC-ZETCQYMHSA-N
XLogP0.70
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
CID 40965026
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7529095
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 124762629
2-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544655
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7559973
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid (CID 7179697) is 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid is C[C@H]1CCCN(c2nc(NCC(=O)O)nc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
The InChIKey is XQDQWAAEQFZMDC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N6O4/c1-7-3-2-4-17(6-7)11-9(18(21)22)10(13)15-12(16-11)14-5-8(19)20/h7H,2-6H2,1H3,(H,19,20)(H3,13,14,15,16)/t7-/m0/s1.
What are the key properties of 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid?
2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid has a molecular weight of 310.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 7179697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).