N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide

C19H22FN3O3 — CID 91783476

IUPACN-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide
SMILESCCCc1ncncc1C(=O)N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C19H22FN3O3/c1-2-4-16-15(10-21-12-22-16)19(24)23-17-11-25-8-7-18(17)26-14-6-3-5-13(20)9-14/h3,5-6,9-10,12,17-18H,2,4,7-8,11H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyBHNRQHSJRUSSQC-MSOLQXFVSA-N
MW359.40 g/mol
LogP2.53
Rot. Bonds6

About N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide

N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide (PubChem CID 91783476) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide
PubChem CID91783476
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC NameN-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide
SMILESCCCc1ncncc1C(=O)N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C19H22FN3O3/c1-2-4-16-15(10-21-12-22-16)19(24)23-17-11-25-8-7-18(17)26-14-6-3-5-13(20)9-14/h3,5-6,9-10,12,17-18H,2,4,7-8,11H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyBHNRQHSJRUSSQC-MSOLQXFVSA-N
XLogP2.53
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(ethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218728
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
2-(2-methoxyphenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid, N-benzyl-amide
CID 10386369
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 121285043
6-Acetyl-8-cyclopentyl-2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 153630905
N-(4-methoxyphenyl)-2-(morpholin-4-yl)pyridine-3-carboxamide
CID 714032
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 25218725
N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-2-phenoxyacetamide
CID 938749
N-(4-ethoxyphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20913550
US10023592, Example 509
CID 118027870
US10023592, Example 514IC50
CID 118027874
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methylpyrimidine-5-carboxamide
CID 118473373

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide (CID 91783476) is N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide is CCCc1ncncc1C(=O)N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide?
The InChIKey is BHNRQHSJRUSSQC-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-2-4-16-15(10-21-12-22-16)19(24)23-17-11-25-8-7-18(17)26-14-6-3-5-13(20)9-14/h3,5-6,9-10,12,17-18H,2,4,7-8,11H2,1H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide?
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 91783476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).