2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine

C13H22N6O3 — CID 7529095

IUPAC2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(N2CCC[C@@H](C)C2)n1
InChIInChI=1S/C13H22N6O3/c1-9-4-3-6-18(8-9)12-10(19(20)21)11(14)16-13(17-12)15-5-7-22-2/h9H,3-8H2,1-2H3,(H3,14,15,16,17)/t9-/m1/s1
InChIKeyDLDXRJVETJAQAE-SECBINFHSA-N
MW310.36 g/mol
LogP1.26
Rot. Bonds6

About 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine

2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 7529095) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID7529095
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(N2CCC[C@@H](C)C2)n1
InChIInChI=1S/C13H22N6O3/c1-9-4-3-6-18(8-9)12-10(19(20)21)11(14)16-13(17-12)15-5-7-22-2/h9H,3-8H2,1-2H3,(H3,14,15,16,17)/t9-/m1/s1
InChIKeyDLDXRJVETJAQAE-SECBINFHSA-N
XLogP1.26
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
CID 7179697
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998
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
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7523489
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
2-N-[3-(diethylamino)propyl]-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3564143
2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7530383
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (CID 7529095) is 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is COCCNc1nc(N)c([N+](=O)[O-])c(N2CCC[C@@H](C)C2)n1.
What is the InChIKey of 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is DLDXRJVETJAQAE-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-9-4-3-6-18(8-9)12-10(19(20)21)11(14)16-13(17-12)15-5-7-22-2/h9H,3-8H2,1-2H3,(H3,14,15,16,17)/t9-/m1/s1.
What are the key properties of 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 310.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 7529095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).