N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine

C12H20ClN3O — CID 66326136

IUPACN-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
SMILESCOc1ncnc(N(CCCCl)C(C)C)c1C
InChIInChI=1S/C12H20ClN3O/c1-9(2)16(7-5-6-13)11-10(3)12(17-4)15-8-14-11/h8-9H,5-7H2,1-4H3
InChIKeyOPJWWUDHXMNGLU-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.64
Rot. Bonds6

About N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine

N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine (PubChem CID 66326136) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
PubChem CID66326136
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine
SMILESCOc1ncnc(N(CCCCl)C(C)C)c1C
InChIInChI=1S/C12H20ClN3O/c1-9(2)16(7-5-6-13)11-10(3)12(17-4)15-8-14-11/h8-9H,5-7H2,1-4H3
InChIKeyOPJWWUDHXMNGLU-UHFFFAOYSA-N
XLogP2.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine (CID 66326136) is N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine is COc1ncnc(N(CCCCl)C(C)C)c1C.
What is the InChIKey of N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is OPJWWUDHXMNGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)16(7-5-6-13)11-10(3)12(17-4)15-8-14-11/h8-9H,5-7H2,1-4H3.
What are the key properties of N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine?
N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 257.76 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-6-methoxy-5-methyl-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66326136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).