4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

C37H46ClF3N12O5 — CID 87602286

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIInChI=1S/C20H25F3N6O3.C17H21ClN6O2/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14;18-14-4-2-1-3-13(14)10-21-17-22-11-15(24(25)26)16(23-17)20-9-12-5-7-19-8-6-12/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28);1-4,11-12,19H,5-10H2,(H2,20,21,22,23)
InChIKeyAXNSRUCCYJOYIA-UHFFFAOYSA-N
MW831.30 g/mol
LogP7.13
Rot. Bonds16

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 87602286) has the molecular formula C37H46ClF3N12O5 and a molecular weight of 831.30 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID87602286
Molecular FormulaC37H46ClF3N12O5
Molecular Weight831.30 g/mol
Exact Mass830.34
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIInChI=1S/C20H25F3N6O3.C17H21ClN6O2/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14;18-14-4-2-1-3-13(14)10-21-17-22-11-15(24(25)26)16(23-17)20-9-12-5-7-19-8-6-12/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28);1-4,11-12,19H,5-10H2,(H2,20,21,22,23)
InChIKeyAXNSRUCCYJOYIA-UHFFFAOYSA-N
XLogP7.13
TPSA233.24 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500831.30
LogP ≤ 57.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (CID 87602286) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is AXNSRUCCYJOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3.C17H21ClN6O2/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14;18-14-4-2-1-3-13(14)10-21-17-22-11-15(24(25)26)16(23-17)20-9-12-5-7-19-8-6-12/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28);1-4,11-12,19H,5-10H2,(H2,20,21,22,23).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 831.30 g/mol, XLogP of 7.13, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87602286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).