4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C20H26F2N6O3 — CID 10094557

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(OC(F)F)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H26F2N6O3/c21-19(22)31-16-7-5-15(6-8-16)11-25-20-26-12-17(28(29)30)18(27-20)24-10-14-3-1-13(9-23)2-4-14/h5-8,12-14,19H,1-4,9-11,23H2,(H2,24,25,26,27)
InChIKeySMBLWQNIYXFCJR-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.78
Rot. Bonds10

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10094557) has the molecular formula C20H26F2N6O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10094557
Molecular FormulaC20H26F2N6O3
Molecular Weight436.46 g/mol
Exact Mass436.20
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(OC(F)F)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H26F2N6O3/c21-19(22)31-16-7-5-15(6-8-16)11-25-20-26-12-17(28(29)30)18(27-20)24-10-14-3-1-13(9-23)2-4-14/h5-8,12-14,19H,1-4,9-11,23H2,(H2,24,25,26,27)
InChIKeySMBLWQNIYXFCJR-UHFFFAOYSA-N
XLogP3.78
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 142928208
2-N-(cyclopropylmethyl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 166062716
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68853472
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 59845661
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90964564
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 68799930
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138799

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 10094557) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccc(OC(F)F)cc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is SMBLWQNIYXFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O3/c21-19(22)31-16-7-5-15(6-8-16)11-25-20-26-12-17(28(29)30)18(27-20)24-10-14-3-1-13(9-23)2-4-14/h5-8,12-14,19H,1-4,9-11,23H2,(H2,24,25,26,27).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 436.46 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10094557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).