6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

C12H11ClN4O3 — CID 106194851

IUPAC6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-20-10-11(13)15-7-16-12(10)14-6-8-3-2-4-9(5-8)17(18)19/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyHKFIKUCQSLVVKK-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.66
Rot. Bonds5

About 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 106194851) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID106194851
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-20-10-11(13)15-7-16-12(10)14-6-8-3-2-4-9(5-8)17(18)19/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyHKFIKUCQSLVVKK-UHFFFAOYSA-N
XLogP2.66
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
6-chloro-5-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 106193509
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
4-chloro-7-nitroquinazoline;N-(naphthalen-1-ylmethyl)-7-nitroquinazolin-4-amine
CID 160826958
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
6-chloro-5-methoxy-N-(pyridazin-3-ylmethyl)pyrimidin-4-amine
CID 106897364
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (CID 106194851) is 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is COc1c(Cl)ncnc1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is HKFIKUCQSLVVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-20-10-11(13)15-7-16-12(10)14-6-8-3-2-4-9(5-8)17(18)19/h2-5,7H,6H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 106194851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).