N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine

C13H21N5O3 — CID 23489511

IUPACN-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-4-5-16(2)12-11(18(19)20)13(15-10-14-12)17-6-8-21-9-7-17/h10H,3-9H2,1-2H3
InChIKeyAVQRRPYUPBWKSP-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.46
Rot. Bonds6

About N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine

N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine (PubChem CID 23489511) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
PubChem CID23489511
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC NameN-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-3-4-5-16(2)12-11(18(19)20)13(15-10-14-12)17-6-8-21-9-7-17/h10H,3-9H2,1-2H3
InChIKeyAVQRRPYUPBWKSP-UHFFFAOYSA-N
XLogP1.46
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23491857
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 3747551
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)morpholine
CID 23489628
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
N,N-diethyl-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23488659
4-N-butyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491739
N-butyl-N-methyl-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23491870

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine (CID 23489511) is N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine is CCCCN(C)c1ncnc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
The InChIKey is AVQRRPYUPBWKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-4-5-16(2)12-11(18(19)20)13(15-10-14-12)17-6-8-21-9-7-17/h10H,3-9H2,1-2H3.
What are the key properties of N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine?
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine has a molecular weight of 295.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23489511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).