6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine

C14H23ClN4O2 — CID 107870670

IUPAC6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCN(CCC(C)C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H23ClN4O2/c1-10(2)5-7-18(8-6-11(3)4)14-12(19(20)21)13(15)16-9-17-14/h9-11H,5-8H2,1-4H3
InChIKeyPNKYZPXUJASDHV-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.94
Rot. Bonds8

About 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine

6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine (PubChem CID 107870670) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
PubChem CID107870670
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Name6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCN(CCC(C)C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H23ClN4O2/c1-10(2)5-7-18(8-6-11(3)4)14-12(19(20)21)13(15)16-9-17-14/h9-11H,5-8H2,1-4H3
InChIKeyPNKYZPXUJASDHV-UHFFFAOYSA-N
XLogP3.94
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
N-butyl-6-chloro-N-ethyl-5-nitropyrimidin-4-amine
CID 62101508
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine (CID 107870670) is 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine is CC(C)CCN(CCC(C)C)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine?
The InChIKey is PNKYZPXUJASDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-10(2)5-7-18(8-6-11(3)4)14-12(19(20)21)13(15)16-9-17-14/h9-11H,5-8H2,1-4H3.
What are the key properties of 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine?
6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine has a molecular weight of 314.82 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 107870670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).