2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide

C21H23FN4O3 — CID 95871729

IUPAC2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1nc(C2CC2)ncc1C(=O)N1CCOC[C@@H]1CC(=O)Nc1ccccc1F
InChIInChI=1S/C21H23FN4O3/c1-13-16(11-23-20(24-13)14-6-7-14)21(28)26-8-9-29-12-15(26)10-19(27)25-18-5-3-2-4-17(18)22/h2-5,11,14-15H,6-10,12H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyQITUAUIXMUZZPU-HNNXBMFYSA-N
MW398.44 g/mol
LogP2.67
Rot. Bonds5

About 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide

2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 95871729) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
PubChem CID95871729
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1nc(C2CC2)ncc1C(=O)N1CCOC[C@@H]1CC(=O)Nc1ccccc1F
InChIInChI=1S/C21H23FN4O3/c1-13-16(11-23-20(24-13)14-6-7-14)21(28)26-8-9-29-12-15(26)10-19(27)25-18-5-3-2-4-17(18)22/h2-5,11,14-15H,6-10,12H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyQITUAUIXMUZZPU-HNNXBMFYSA-N
XLogP2.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide (CID 95871729) is 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide is Cc1nc(C2CC2)ncc1C(=O)N1CCOC[C@@H]1CC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is QITUAUIXMUZZPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-13-16(11-23-20(24-13)14-6-7-14)21(28)26-8-9-29-12-15(26)10-19(27)25-18-5-3-2-4-17(18)22/h2-5,11,14-15H,6-10,12H2,1H3,(H,25,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide?
2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 95871729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).