4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one

C23H25F2N3O3 — CID 144632423

IUPAC4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
SMILESCc1ncc(-c2ccn(C)c(=O)c2)c(OC[C@@H]2CC2C2=CC=C(OC(F)F)C(C)C2)n1
InChIInChI=1S/C23H25F2N3O3/c1-13-8-15(4-5-20(13)31-23(24)25)18-9-17(18)12-30-22-19(11-26-14(2)27-22)16-6-7-28(3)21(29)10-16/h4-7,10-11,13,17-18,23H,8-9,12H2,1-3H3/t13?,17-,18?/m0/s1
InChIKeyKVAHDGOPZUMZDO-VXVMZULRSA-N
MW429.47 g/mol
LogP4.25
Rot. Bonds7

About 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one

4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one (PubChem CID 144632423) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
PubChem CID144632423
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
SMILESCc1ncc(-c2ccn(C)c(=O)c2)c(OC[C@@H]2CC2C2=CC=C(OC(F)F)C(C)C2)n1
InChIInChI=1S/C23H25F2N3O3/c1-13-8-15(4-5-20(13)31-23(24)25)18-9-17(18)12-30-22-19(11-26-14(2)27-22)16-6-7-28(3)21(29)10-16/h4-7,10-11,13,17-18,23H,8-9,12H2,1-3H3/t13?,17-,18?/m0/s1
InChIKeyKVAHDGOPZUMZDO-VXVMZULRSA-N
XLogP4.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one (CID 144632423) is 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one is Cc1ncc(-c2ccn(C)c(=O)c2)c(OC[C@@H]2CC2C2=CC=C(OC(F)F)C(C)C2)n1.
What is the InChIKey of 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?
The InChIKey is KVAHDGOPZUMZDO-VXVMZULRSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-13-8-15(4-5-20(13)31-23(24)25)18-9-17(18)12-30-22-19(11-26-14(2)27-22)16-6-7-28(3)21(29)10-16/h4-7,10-11,13,17-18,23H,8-9,12H2,1-3H3/t13?,17-,18?/m0/s1.
What are the key properties of 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?
4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one has a molecular weight of 429.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-2-[4-(difluoromethoxy)-5-methylcyclohexa-1,3-dien-1-yl]cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 144632423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).