N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C19H23Cl2N5O2 — CID 90645249

About N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645249) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 90645249
• Molecular Formula: C19H23Cl2N5O2
• Molecular Weight: 424.33 g/mol
• Exact Mass: 423.12
• IUPAC Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-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)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2
• InChI: InChI=1S/C19H23Cl2N5O2/c1-11(10-27)23-18-22-8-14-5-6-26(9-17(14)25-18)19(28)24-12(2)13-3-4-15(20)16(21)7-13/h3-4,7-8,11-12,27H,5-6,9-10H2,1-2H3,(H,24,28)(H,22,23,25)/t11-,12+/m0/s1
• InChIKey: HRCGSBHCRJQDMC-NWDGAFQWSA-N
• XLogP: 3.40
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645249) is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-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-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-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)N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2.

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

The InChIKey is HRCGSBHCRJQDMC-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H23Cl2N5O2/c1-11(10-27)23-18-22-8-14-5-6-26(9-17(14)25-18)19(28)24-12(2)13-3-4-15(20)16(21)7-13/h3-4,7-8,11-12,27H,5-6,9-10H2,1-2H3,(H,24,28)(H,22,23,25)/t11-,12+/m0/s1.

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

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 424.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).