6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine

C9H13ClN4O2 — CID 21400867

IUPAC6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(C(C)C)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2/c1-4-11-9-6(14(15)16)7(10)12-8(13-9)5(2)3/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyNENUEOONXWABLP-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.59
Rot. Bonds4

About 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine

6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine (PubChem CID 21400867) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
PubChem CID21400867
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
SMILESCCNc1nc(C(C)C)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2/c1-4-11-9-6(14(15)16)7(10)12-8(13-9)5(2)3/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyNENUEOONXWABLP-UHFFFAOYSA-N
XLogP2.59
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.59
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-N-cyclopropyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458974
6-chloro-N-(furan-2-ylmethyl)-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82458984
N-butan-2-yl-6-chloro-5-nitro-2-propylpyrimidin-4-amine
CID 82459074
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
6-chloro-2-cyclopropyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82459024
2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 82458946
6-chloro-2-(2-methylpropyl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 82459135
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
N-ethyl-6-methoxy-2-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82458138
N-butan-2-yl-6-ethoxy-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 82454873

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine (CID 21400867) is 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine is CCNc1nc(C(C)C)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is NENUEOONXWABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-4-11-9-6(14(15)16)7(10)12-8(13-9)5(2)3/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine?
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 244.68 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 21400867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).