N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide

C26H27FN4O4 — CID 11518575

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27FN4O4/c1-17(2)31(18-7-8-22-23(15-18)35-14-13-34-22)25(32)20-16-28-26(30-9-11-33-12-10-30)29-24(20)19-5-3-4-6-21(19)27/h3-8,15-17H,9-14H2,1-2H3
InChIKeyCIJGWMYEWPJMAZ-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.95
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 11518575) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID11518575
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H27FN4O4/c1-17(2)31(18-7-8-22-23(15-18)35-14-13-34-22)25(32)20-16-28-26(30-9-11-33-12-10-30)29-24(20)19-5-3-4-6-21(19)27/h3-8,15-17H,9-14H2,1-2H3
InChIKeyCIJGWMYEWPJMAZ-UHFFFAOYSA-N
XLogP3.95
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide (CID 11518575) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide is CC(C)N(C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is CIJGWMYEWPJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-17(2)31(18-7-8-22-23(15-18)35-14-13-34-22)25(32)20-16-28-26(30-9-11-33-12-10-30)29-24(20)19-5-3-4-6-21(19)27/h3-8,15-17H,9-14H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 11518575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).