N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C13H18F3N3O2 — CID 56866479

IUPACN-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCN(CC1COCCO1)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3
InChIKeyIQYAKCSHQXWPMN-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.82
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56866479) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56866479
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCN(CC1COCCO1)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3
InChIKeyIQYAKCSHQXWPMN-UHFFFAOYSA-N
XLogP1.82
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tetrahydrofuran-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56878990
N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56862385
2-[4-(2-Ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56863286
4-[4-(3,3,3-Trifluoropropyl)-2-pyrimidinyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane dihydrochloride
CID 56863713
N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56864271
N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56865810
1-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}propan-2-OL
CID 56866102
(3S*,4S*)-4-isopropoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 56868405
(3S*,4R*)-3-methoxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-amine
CID 56869576
N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56873098
4-({4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}carbonyl)morpholine
CID 56880472
(3S*,4S*)-4-(4-morpholinyl)-1-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]-3-pyrrolidinol
CID 56885891

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56866479) is N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CN(CC1COCCO1)c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is IQYAKCSHQXWPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-19(8-11-9-20-6-7-21-11)12-17-5-3-10(18-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 305.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56866479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).