ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine

C14H23F3N4O2 — CID 159776699

IUPACethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine
SMILESCC(C)N.CCOC(=O)c1cnc(C(F)(F)F)nc1NC(C)C
InChIInChI=1S/C11H14F3N3O2.C3H9N/c1-4-19-9(18)7-5-15-10(11(12,13)14)17-8(7)16-6(2)3;1-3(2)4/h5-6H,4H2,1-3H3,(H,15,16,17);3H,4H2,1-2H3
InChIKeyNGVIGNYHUQOAGU-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.85
Rot. Bonds4

About ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine

ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine (PubChem CID 159776699) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine.

Molecular Properties

Compound Nameethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine
PubChem CID159776699
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Nameethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine
SMILESCC(C)N.CCOC(=O)c1cnc(C(F)(F)F)nc1NC(C)C
InChIInChI=1S/C11H14F3N3O2.C3H9N/c1-4-19-9(18)7-5-15-10(11(12,13)14)17-8(7)16-6(2)3;1-3(2)4/h5-6H,4H2,1-3H3,(H,15,16,17);3H,4H2,1-2H3
InChIKeyNGVIGNYHUQOAGU-UHFFFAOYSA-N
XLogP2.85
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine?
The IUPAC name of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine (CID 159776699) is ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine.
What is the SMILES notation for ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine?
The canonical SMILES for ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine is CC(C)N.CCOC(=O)c1cnc(C(F)(F)F)nc1NC(C)C.
What is the InChIKey of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine?
The InChIKey is NGVIGNYHUQOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2.C3H9N/c1-4-19-9(18)7-5-15-10(11(12,13)14)17-8(7)16-6(2)3;1-3(2)4/h5-6H,4H2,1-3H3,(H,15,16,17);3H,4H2,1-2H3.
What are the key properties of ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine?
ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine has a molecular weight of 336.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propan-2-ylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylate;propan-2-amine is sourced from PubChem (CID 159776699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).