6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

C13H13ClN4O3 — CID 106194240

IUPAC6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-21-11-12(14)16-8-17-13(11)15-7-6-9-2-4-10(5-3-9)18(19)20/h2-5,8H,6-7H2,1H3,(H,15,16,17)
InChIKeyPZSYHJQFFKBGDP-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.70
Rot. Bonds6

About 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (PubChem CID 106194240) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
PubChem CID106194240
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13ClN4O3/c1-21-11-12(14)16-8-17-13(11)15-7-6-9-2-4-10(5-3-9)18(19)20/h2-5,8H,6-7H2,1H3,(H,15,16,17)
InChIKeyPZSYHJQFFKBGDP-UHFFFAOYSA-N
XLogP2.70
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.70
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

5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194224
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 114156623
N,N-dimethyl-4-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]benzamide
CID 71378888
5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 66340336
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
6-chloro-5-methoxy-3-[2-(4-nitrophenyl)ethyl]pyrimidin-4-one
CID 114585486
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
CID 175100057
4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 66368177
6-chloro-5-methoxy-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 106405714
2-chloro-N-[2-(4-nitrophenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 150535612
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (CID 106194240) is 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is COc1c(Cl)ncnc1NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is PZSYHJQFFKBGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-21-11-12(14)16-8-17-13(11)15-7-6-9-2-4-10(5-3-9)18(19)20/h2-5,8H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 2.70, 6 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-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 106194240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).