6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine

C16H17ClN4O2 — CID 133418717

IUPAC6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESCc1ccc(C(C)Nc2cc(Cl)nc(C3CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O2/c1-9-3-4-12(7-13(9)21(22)23)10(2)18-15-8-14(17)19-16(20-15)11-5-6-11/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,18,19,20)
InChIKeyUDNKSUXNDRMLKJ-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.40
Rot. Bonds5

About 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine

6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine (PubChem CID 133418717) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine
PubChem CID133418717
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESCc1ccc(C(C)Nc2cc(Cl)nc(C3CC3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17ClN4O2/c1-9-3-4-12(7-13(9)21(22)23)10(2)18-15-8-14(17)19-16(20-15)11-5-6-11/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,18,19,20)
InChIKeyUDNKSUXNDRMLKJ-UHFFFAOYSA-N
XLogP4.40
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.40
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

2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
6-chloro-2-cyclopropyl-N-[1-(5-methylfuran-2-yl)ethyl]pyrimidin-4-amine
CID 80953868
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
CID 133434233
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133431823
6-[1-(4-methyl-3-nitrophenyl)ethylamino]pyridine-3-carbonitrile
CID 122146778
6-chloro-2-cyclopropyl-N-pentan-3-ylpyrimidin-4-amine
CID 80948003
6-chloro-2-cyclopropyl-N-(1-pyridin-2-ylethyl)pyrimidin-4-amine
CID 80953116
3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine
CID 43547160
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine (CID 133418717) is 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine is Cc1ccc(C(C)Nc2cc(Cl)nc(C3CC3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is UDNKSUXNDRMLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-9-3-4-12(7-13(9)21(22)23)10(2)18-15-8-14(17)19-16(20-15)11-5-6-11/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,18,19,20).
What are the key properties of 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine?
6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 332.79 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 133418717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).