trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C26H35F3N4O5 — CID 171442000

About trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 171442000) has the molecular formula C26H35F3N4O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 171442000
• Molecular Formula: C26H35F3N4O5
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.26
• IUPAC Name: trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• SMILES: COCC[C@H]([C@H]1C[C@@H]1C(=O)NC1CC(C)(C)Oc2cc(OC(F)(F)F)ccc21)N1C(=O)CC(C)(C)N=C1N
• InChI: InChI=1S/C26H35F3N4O5/c1-24(2)13-21(34)33(23(30)32-24)19(8-9-36-5)16-11-17(16)22(35)31-18-12-25(3,4)38-20-10-14(6-7-15(18)20)37-26(27,28)29/h6-7,10,16-19H,8-9,11-13H2,1-5H3,(H2,30,32)(H,31,35)/t16-,17-,18?,19+/m0/s1
• InChIKey: VHDIERDGHMYEPZ-WCWDUMNBSA-N
• XLogP: 3.67
• TPSA: 115.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 171442000) is trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is COCC[C@H]([C@H]1C[C@@H]1C(=O)NC1CC(C)(C)Oc2cc(OC(F)(F)F)ccc21)N1C(=O)CC(C)(C)N=C1N.

What is the InChIKey of trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is VHDIERDGHMYEPZ-WCWDUMNBSA-N. The full InChI is InChI=1S/C26H35F3N4O5/c1-24(2)13-21(34)33(23(30)32-24)19(8-9-36-5)16-11-17(16)22(35)31-18-12-25(3,4)38-20-10-14(6-7-15(18)20)37-26(27,28)29/h6-7,10,16-19H,8-9,11-13H2,1-5H3,(H2,30,32)(H,31,35)/t16-,17-,18?,19+/m0/s1.

What are the key properties of trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171442000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).