4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

C13H23N5O3 — CID 23491846

IUPAC4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NC(C)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-5-6-7-17(3)13-11(18(19)20)12(14-9-15-13)16-10(2)8-21-4/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyAESOOFBLZYQOTI-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.07
Rot. Bonds9

About 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23491846) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23491846
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NC(C)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-5-6-7-17(3)13-11(18(19)20)12(14-9-15-13)16-10(2)8-21-4/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyAESOOFBLZYQOTI-UHFFFAOYSA-N
XLogP2.07
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 78958736
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
6-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80896203
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876
4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491848

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23491846) is 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(NC(C)COC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is AESOOFBLZYQOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-5-6-7-17(3)13-11(18(19)20)12(14-9-15-13)16-10(2)8-21-4/h9-10H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 297.36 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).