6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine

C13H13ClN4O2 — CID 106192647

IUPAC6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCCc1c(Cl)ncnc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O2/c1-2-11-12(14)16-8-17-13(11)15-7-9-3-5-10(6-4-9)18(19)20/h3-6,8H,2,7H2,1H3,(H,15,16,17)
InChIKeyNJMUAXYBQFTTOH-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.21
Rot. Bonds5

About 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine

6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 106192647) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID106192647
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCCc1c(Cl)ncnc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O2/c1-2-11-12(14)16-8-17-13(11)15-7-9-3-5-10(6-4-9)18(19)20/h3-6,8H,2,7H2,1H3,(H,15,16,17)
InChIKeyNJMUAXYBQFTTOH-UHFFFAOYSA-N
XLogP3.21
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-ethyl-N-[(2-ethylphenyl)methyl]pyrimidin-4-amine
CID 64695768
6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194224
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60876176
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
N-[(4-bromophenyl)methyl]-6-chloro-5-propylpyrimidin-4-amine
CID 63736451
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80750556
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine (CID 106192647) is 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine is CCc1c(Cl)ncnc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is NJMUAXYBQFTTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-2-11-12(14)16-8-17-13(11)15-7-9-3-5-10(6-4-9)18(19)20/h3-6,8H,2,7H2,1H3,(H,15,16,17).
What are the key properties of 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 292.73 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 106192647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).