2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C16H19F3N6O2 — CID 67002016

IUPAC2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOCC(N)CNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H19F3N6O2/c1-27-8-10(20)6-22-15-23-7-12(13(21)26)14(25-15)24-11-4-2-3-9(5-11)16(17,18)19/h2-5,7,10H,6,8,20H2,1H3,(H2,21,26)(H2,22,23,24,25)
InChIKeyQVIDUNIRGCRQRO-UHFFFAOYSA-N
MW384.36 g/mol
LogP1.72
Rot. Bonds8

About 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 67002016) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID67002016
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOCC(N)CNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H19F3N6O2/c1-27-8-10(20)6-22-15-23-7-12(13(21)26)14(25-15)24-11-4-2-3-9(5-11)16(17,18)19/h2-5,7,10H,6,8,20H2,1H3,(H2,21,26)(H2,22,23,24,25)
InChIKeyQVIDUNIRGCRQRO-UHFFFAOYSA-N
XLogP1.72
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 67002016) is 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is COCC(N)CNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is QVIDUNIRGCRQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-27-8-10(20)6-22-15-23-7-12(13(21)26)14(25-15)24-11-4-2-3-9(5-11)16(17,18)19/h2-5,7,10H,6,8,20H2,1H3,(H2,21,26)(H2,22,23,24,25).
What are the key properties of 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 384.36 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methoxypropyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 67002016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).