trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide

C23H26N4O3 — CID 67475373

About trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 67475373) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 67475373
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: COC1=CC([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccccn2)CC=C1
• InChI: InChI=1S/C23H26N4O3/c1-15-20(13-25-16(2)26-15)30-14-23(17-7-6-8-18(11-17)29-3)12-19(23)22(28)27-21-9-4-5-10-24-21/h4-6,8-11,13,17,19H,7,12,14H2,1-3H3,(H,24,27,28)/t17?,19-,23+/m0/s1
• InChIKey: LXMHPQKZVQDAHY-KGEHUUDLSA-N
• XLogP: 3.62
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide (CID 67475373) is trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide is COC1=CC([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccccn2)CC=C1.

What is the InChIKey of trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is LXMHPQKZVQDAHY-KGEHUUDLSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-20(13-25-16(2)26-15)30-14-23(17-7-6-8-18(11-17)29-3)12-19(23)22(28)27-21-9-4-5-10-24-21/h4-6,8-11,13,17,19H,7,12,14H2,1-3H3,(H,24,27,28)/t17?,19-,23+/m0/s1.

What are the key properties of trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide?

trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-methoxycyclohexa-2,4-dien-1-yl)-N-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 67475373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).