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

C19H21ClF3N5O2 — CID 118369686

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1)CC2
InChIInChI=1S/C19H21ClF3N5O2/c1-11(10-29)26-17-24-8-13-4-5-28(9-16(13)27-17)18(30)25-7-12-2-3-15(20)14(6-12)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
InChIKeyBSQZYJLZDIXCDG-NSHDSACASA-N
MW443.86 g/mol
LogP3.21
Rot. Bonds5

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

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369686) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369686
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1)CC2
InChIInChI=1S/C19H21ClF3N5O2/c1-11(10-29)26-17-24-8-13-4-5-28(9-16(13)27-17)18(30)25-7-12-2-3-15(20)14(6-12)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
InChIKeyBSQZYJLZDIXCDG-NSHDSACASA-N
XLogP3.21
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369686) is N-[[4-chloro-3-(trifluoromethyl)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-[[4-chloro-3-(trifluoromethyl)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-[[4-chloro-3-(trifluoromethyl)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(Cl)c(C(F)(F)F)c1)CC2.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is BSQZYJLZDIXCDG-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-11(10-29)26-17-24-8-13-4-5-28(9-16(13)27-17)18(30)25-7-12-2-3-15(20)14(6-12)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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)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 443.86 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)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 118369686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).