[4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine

C12H17F2N3O — CID 114206152

IUPAC[4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine
SMILESNCc1cnc(CC2CCCCO2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O/c13-12(14)11-8(6-15)7-16-10(17-11)5-9-3-1-2-4-18-9/h7,9,12H,1-6,15H2
InChIKeyYCBDNERLRKLOBR-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.98
Rot. Bonds4

About [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine

[4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine (PubChem CID 114206152) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine
PubChem CID114206152
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name[4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine
SMILESNCc1cnc(CC2CCCCO2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O/c13-12(14)11-8(6-15)7-16-10(17-11)5-9-3-1-2-4-18-9/h7,9,12H,1-6,15H2
InChIKeyYCBDNERLRKLOBR-UHFFFAOYSA-N
XLogP1.98
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]cyclohexan-1-ol
CID 156069766
2-(2-Piperidin-2-ylethoxy)-4-(trifluoromethyl)pyrimidine
CID 64585870
[2-[4-(Trifluoromethyl)pyrimidin-2-yl]oxycyclohexyl]methanamine
CID 65836704
N-(2,2-diethyloxan-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 82765029
2-methyl-N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-1-amine
CID 83189234
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]ethanamine
CID 83189388
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-1-amine
CID 83189460
2-methyl-N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-2-amine
CID 83189533
[4-Methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methanamine
CID 83189534
N-methyl-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methanamine
CID 83189766
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-2-amine
CID 83189839
N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine
CID 83195828

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine (CID 114206152) is [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine is NCc1cnc(CC2CCCCO2)nc1C(F)F.
What is the InChIKey of [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine?
The InChIKey is YCBDNERLRKLOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-12(14)11-8(6-15)7-16-10(17-11)5-9-3-1-2-4-18-9/h7,9,12H,1-6,15H2.
What are the key properties of [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine?
[4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine has a molecular weight of 257.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-2-(oxan-2-ylmethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 114206152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).