N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine

C8H12ClN3O — CID 106181660

IUPACN-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine
SMILESCOCC(CCl)Nc1ccncn1
InChIInChI=1S/C8H12ClN3O/c1-13-5-7(4-9)12-8-2-3-10-6-11-8/h2-3,6-7H,4-5H2,1H3,(H,10,11,12)
InChIKeyMRYQHCAGTJPABV-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.14
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine

N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine (PubChem CID 106181660) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine
PubChem CID106181660
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine
SMILESCOCC(CCl)Nc1ccncn1
InChIInChI=1S/C8H12ClN3O/c1-13-5-7(4-9)12-8-2-3-10-6-11-8/h2-3,6-7H,4-5H2,1H3,(H,10,11,12)
InChIKeyMRYQHCAGTJPABV-UHFFFAOYSA-N
XLogP1.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.14
H-Bond Donors ≤ 51
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-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine (CID 106181660) is N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine is COCC(CCl)Nc1ccncn1.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine?
The InChIKey is MRYQHCAGTJPABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-13-5-7(4-9)12-8-2-3-10-6-11-8/h2-3,6-7H,4-5H2,1H3,(H,10,11,12).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine?
N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine has a molecular weight of 201.66 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 106181660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).