N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C19H21ClF3N5O3 — CID 118369881

About N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369881) has the molecular formula C19H21ClF3N5O3 and a molecular weight of 459.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 118369881
• Molecular Formula: C19H21ClF3N5O3
• Molecular Weight: 459.86 g/mol
• Exact Mass: 459.13
• IUPAC Name: N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(OC(F)(F)F)c(Cl)c1)CC2
• InChI: InChI=1S/C19H21ClF3N5O3/c1-11(10-29)26-17-24-8-13-4-5-28(9-15(13)27-17)18(30)25-7-12-2-3-16(14(20)6-12)31-19(21,22)23/h2-3,6,8,11,29H,4-5,7,9-10H2,1H3,(H,25,30)(H,24,26,27)/t11-/m0/s1
• InChIKey: LWLVPEZVZKTFSL-NSHDSACASA-N
• XLogP: 3.09
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.86
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369881) is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(OC(F)(F)F)c(Cl)c1)CC2.

What is the InChIKey of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is LWLVPEZVZKTFSL-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClF3N5O3/c1-11(10-29)26-17-24-8-13-4-5-28(9-15(13)27-17)18(30)25-7-12-2-3-16(14(20)6-12)31-19(21,22)23/h2-3,6,8,11,29H,4-5,7,9-10H2,1H3,(H,25,30)(H,24,26,27)/t11-/m0/s1.

What are the key properties of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).