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

C19H26N6O2 — CID 21081008

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccccc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26N6O2/c20-10-14-6-8-16(9-7-14)11-21-18-17(25(26)27)13-23-19(24-18)22-12-15-4-2-1-3-5-15/h1-5,13-14,16H,6-12,20H2,(H2,21,22,23,24)
InChIKeyVQXBDKNPNREVKF-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.17
Rot. Bonds8

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine (PubChem CID 21081008) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine
PubChem CID21081008
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccccc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H26N6O2/c20-10-14-6-8-16(9-7-14)11-21-18-17(25(26)27)13-23-19(24-18)22-12-15-4-2-1-3-5-15/h1-5,13-14,16H,6-12,20H2,(H2,21,22,23,24)
InChIKeyVQXBDKNPNREVKF-UHFFFAOYSA-N
XLogP3.17
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.17
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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Related Compounds

2-Benzylamino-5-nitropyridine
CID 261542
N-benzylpyrimidin-5-amine
CID 819920
2-[4-(4-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 765089
2-[4-(2-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 1377059
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
N~4~-benzyl-5-nitro-N~2~-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3812374
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813865
{4-Amino-5-nitro-6-[benzylamino]pyrimidin-2-yl}methylphenylamine
CID 3839729
5-nitro-N,N'-diphenylpyrimidine-2,4-diamine
CID 4153654
4-N-(3-methylpyridin-2-yl)-5-nitropyrimidine-4,6-diamine
CID 4231448
N4-benzyl-N2-isobutyl-5-nitropyrimidine-2,4,6-triamine
CID 4571991

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine (CID 21081008) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccccc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is VQXBDKNPNREVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c20-10-14-6-8-16(9-7-14)11-21-18-17(25(26)27)13-23-19(24-18)22-12-15-4-2-1-3-5-15/h1-5,13-14,16H,6-12,20H2,(H2,21,22,23,24).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 370.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).