4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C19H24ClFN6O2 — CID 25167843

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(F)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl
InChIInChI=1S/C19H24ClFN6O2/c1-11-2-7-15(21)14(17(11)20)9-24-19-25-10-16(27(28)29)18(26-19)23-8-12-3-5-13(22)6-4-12/h2,7,10,12-13H,3-6,8-9,22H2,1H3,(H2,23,24,25,26)
InChIKeyHYYMPVXGLUPOJK-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.03
Rot. Bonds7

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 25167843) has the molecular formula C19H24ClFN6O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID25167843
Molecular FormulaC19H24ClFN6O2
Molecular Weight422.89 g/mol
Exact Mass422.16
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(F)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl
InChIInChI=1S/C19H24ClFN6O2/c1-11-2-7-15(21)14(17(11)20)9-24-19-25-10-16(27(28)29)18(26-19)23-8-12-3-5-13(22)6-4-12/h2,7,10,12-13H,3-6,8-9,22H2,1H3,(H2,23,24,25,26)
InChIKeyHYYMPVXGLUPOJK-UHFFFAOYSA-N
XLogP4.03
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.03
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 25167843) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1ccc(F)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HYYMPVXGLUPOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN6O2/c1-11-2-7-15(21)14(17(11)20)9-24-19-25-10-16(27(28)29)18(26-19)23-8-12-3-5-13(22)6-4-12/h2,7,10,12-13H,3-6,8-9,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 422.89 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 25167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).