6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine

C20H19ClN4O4 — CID 169171407

IUPAC6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19ClN4O4/c1-28-16-7-3-14(4-8-16)11-24(12-15-5-9-17(29-2)10-6-15)20-18(25(26)27)19(21)22-13-23-20/h3-10,13H,11-12H2,1-2H3
InChIKeyINDVEBRACFJFAD-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.26
Rot. Bonds8

About 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine

6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 169171407) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID169171407
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19ClN4O4/c1-28-16-7-3-14(4-8-16)11-24(12-15-5-9-17(29-2)10-6-15)20-18(25(26)27)19(21)22-13-23-20/h3-10,13H,11-12H2,1-2H3
InChIKeyINDVEBRACFJFAD-UHFFFAOYSA-N
XLogP4.26
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.26
H-Bond Donors ≤ 50
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

6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 62100855
6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101349
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 62102823
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
CID 171429787
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 107870670
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 55035765
4-N,4-N-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpyrimidine-4,5-diamine;6-chloro-4-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine;4,6-dichloropyrimidin-5-amine
CID 158014813
N-butyl-6-chloro-N-ethyl-5-nitropyrimidin-4-amine
CID 62101508
4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde
CID 66334683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine (CID 169171407) is 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is INDVEBRACFJFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-28-16-7-3-14(4-8-16)11-24(12-15-5-9-17(29-2)10-6-15)20-18(25(26)27)19(21)22-13-23-20/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine?
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 414.85 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 169171407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).