6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine

C10H15ClN4O2 — CID 62100858

IUPAC6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
SMILESCC(C)CC(C)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H15ClN4O2/c1-6(2)4-7(3)14-10-8(15(16)17)9(11)12-5-13-10/h5-7H,4H2,1-3H3,(H,12,13,14)
InChIKeyCCJFEDNFHUAOKR-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.88
Rot. Bonds5

About 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine

6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine (PubChem CID 62100858) has the molecular formula C10H15ClN4O2 and a molecular weight of 258.71 g/mol. Its IUPAC name is 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
PubChem CID62100858
Molecular FormulaC10H15ClN4O2
Molecular Weight258.71 g/mol
Exact Mass258.09
IUPAC Name6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
SMILESCC(C)CC(C)Nc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H15ClN4O2/c1-6(2)4-7(3)14-10-8(15(16)17)9(11)12-5-13-10/h5-7H,4H2,1-3H3,(H,12,13,14)
InChIKeyCCJFEDNFHUAOKR-UHFFFAOYSA-N
XLogP2.88
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-chloro-N-(1-cyclopropylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 63995169
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 66196435
6-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114182515
6-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-5-nitropyrimidin-4-amine
CID 62101194

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine (CID 62100858) is 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine is CC(C)CC(C)Nc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine?
The InChIKey is CCJFEDNFHUAOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O2/c1-6(2)4-7(3)14-10-8(15(16)17)9(11)12-5-13-10/h5-7H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine?
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine has a molecular weight of 258.71 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62100858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).