N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine

C12H19F2N3O — CID 114206962

IUPACN-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C(CC)OC)nc1C(F)F
InChIInChI=1S/C12H19F2N3O/c1-4-9(18-3)12-16-7-8(6-15-5-2)10(17-12)11(13)14/h7,9,11,15H,4-6H2,1-3H3
InChIKeyVYKLMSMVWCZQJC-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.62
Rot. Bonds7

About N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine

N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine (PubChem CID 114206962) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine
PubChem CID114206962
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC NameN-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C(CC)OC)nc1C(F)F
InChIInChI=1S/C12H19F2N3O/c1-4-9(18-3)12-16-7-8(6-15-5-2)10(17-12)11(13)14/h7,9,11,15H,4-6H2,1-3H3
InChIKeyVYKLMSMVWCZQJC-UHFFFAOYSA-N
XLogP2.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-cyclopropyl-2-(1-methoxypropyl)pyrimidin-5-yl]-N-methylmethanamine
CID 114206877
2-(1-methoxypropyl)pyrimidine-5-carbaldehyde
CID 116731013
1-[2-(1-methoxypropyl)pyrimidin-4-yl]-N-methylmethanamine
CID 116731053
N-[[2-(1-methoxypropyl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
CID 116731108
N-[[2-(1-methoxypropyl)pyrimidin-5-yl]methyl]propan-2-amine
CID 116731262
1-[2-(1-methoxypropyl)-4-methylpyrimidin-5-yl]ethanamine
CID 116731307
N-[[4-propan-2-yl-2-(propoxymethyl)pyrimidin-5-yl]methyl]ethanamine
CID 114206812
4-amino-2-(1-methoxypropyl)pyrimidine-5-carbonitrile
CID 116734138
4,6-dibromo-2-(1-methoxypropyl)pyrimidine
CID 116706768
N-[[2-(1-methoxy-2-methylpropyl)pyrimidin-5-yl]methyl]ethanamine
CID 116731243
N-ethyl-2-(1-methoxypropyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 116728333
[2-[cyclopropyl(ethoxy)methyl]-4-(difluoromethyl)pyrimidin-5-yl]methanol
CID 114205177

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine (CID 114206962) is N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine is CCNCc1cnc(C(CC)OC)nc1C(F)F.
What is the InChIKey of N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine?
The InChIKey is VYKLMSMVWCZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-4-9(18-3)12-16-7-8(6-15-5-2)10(17-12)11(13)14/h7,9,11,15H,4-6H2,1-3H3.
What are the key properties of N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine?
N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine has a molecular weight of 259.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)-2-(1-methoxypropyl)pyrimidin-5-yl]methyl]ethanamine is sourced from PubChem (CID 114206962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).