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

C20H28N6O3 — CID 10431115

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIInChI=1S/C20H28N6O3/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyTVXLIXGOPOXRMM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.18
Rot. Bonds9

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10431115) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10431115
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIInChI=1S/C20H28N6O3/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyTVXLIXGOPOXRMM-UHFFFAOYSA-N
XLogP3.18
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10431115) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is COc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is TVXLIXGOPOXRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-29-18-5-3-2-4-16(18)12-23-20-24-13-17(26(27)28)19(25-20)22-11-15-8-6-14(10-21)7-9-15/h2-5,13-15H,6-12,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 400.48 g/mol, XLogP of 3.18, 9 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-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).