6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine

C18H28ClN5O2 — CID 89482787

IUPAC6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
SMILESNC(c1nc(Cl)nc(NCC2CCCCC2)c1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C18H28ClN5O2/c19-18-22-15(14(20)13-9-5-2-6-10-13)16(24(25)26)17(23-18)21-11-12-7-3-1-4-8-12/h12-14H,1-11,20H2,(H,21,22,23)
InChIKeyWNVNMGDBEXYCMC-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.61
Rot. Bonds6

About 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine

6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine (PubChem CID 89482787) has the molecular formula C18H28ClN5O2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
PubChem CID89482787
Molecular FormulaC18H28ClN5O2
Molecular Weight381.91 g/mol
Exact Mass381.19
IUPAC Name6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
SMILESNC(c1nc(Cl)nc(NCC2CCCCC2)c1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C18H28ClN5O2/c19-18-22-15(14(20)13-9-5-2-6-10-13)16(24(25)26)17(23-18)21-11-12-7-3-1-4-8-12/h12-14H,1-11,20H2,(H,21,22,23)
InChIKeyWNVNMGDBEXYCMC-UHFFFAOYSA-N
XLogP4.61
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine (CID 89482787) is 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine is NC(c1nc(Cl)nc(NCC2CCCCC2)c1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
The InChIKey is WNVNMGDBEXYCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O2/c19-18-22-15(14(20)13-9-5-2-6-10-13)16(24(25)26)17(23-18)21-11-12-7-3-1-4-8-12/h12-14H,1-11,20H2,(H,21,22,23).
What are the key properties of 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine has a molecular weight of 381.91 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(cyclohexyl)methyl]-2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 89482787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).