6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine

C12H19ClN4O3 — CID 82458946

IUPAC6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
SMILESCCc1nc(Cl)c([N+](=O)[O-])c(NCCCOC(C)C)n1
InChIInChI=1S/C12H19ClN4O3/c1-4-9-15-11(13)10(17(18)19)12(16-9)14-6-5-7-20-8(2)3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyRIDMQHPYDBTLIQ-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.83
Rot. Bonds8

About 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine

6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine (PubChem CID 82458946) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
PubChem CID82458946
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
SMILESCCc1nc(Cl)c([N+](=O)[O-])c(NCCCOC(C)C)n1
InChIInChI=1S/C12H19ClN4O3/c1-4-9-15-11(13)10(17(18)19)12(16-9)14-6-5-7-20-8(2)3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyRIDMQHPYDBTLIQ-UHFFFAOYSA-N
XLogP2.83
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
6-chloro-2-ethyl-5-methyl-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 133381990
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
6-chloro-2-ethyl-5-methyl-N-(2-propan-2-yloxyethyl)pyrimidin-4-amine
CID 104576944
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
6-butoxy-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82455060
6-chloro-2-ethyl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 82458941
6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 106013741
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459009

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine (CID 82458946) is 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine is CCc1nc(Cl)c([N+](=O)[O-])c(NCCCOC(C)C)n1.
What is the InChIKey of 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
The InChIKey is RIDMQHPYDBTLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3/c1-4-9-15-11(13)10(17(18)19)12(16-9)14-6-5-7-20-8(2)3/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine has a molecular weight of 302.76 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 82458946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).