2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide

C21H26N4O3 — CID 90647424

IUPAC2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc(N)nc1-c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-14(2)8-11-28-18-9-10-27-13-17(18)24-20(26)16-12-23-21(22)25-19(16)15-6-4-3-5-7-15/h3-8,12,17-18H,9-11,13H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-,18+/m1/s1
InChIKeyDZCXXXOZWYZTGM-MSOLQXFVSA-N
MW382.46 g/mol
LogP2.60
Rot. Bonds6

About 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide

2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide (PubChem CID 90647424) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
PubChem CID90647424
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc(N)nc1-c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-14(2)8-11-28-18-9-10-27-13-17(18)24-20(26)16-12-23-21(22)25-19(16)15-6-4-3-5-7-15/h3-8,12,17-18H,9-11,13H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-,18+/m1/s1
InChIKeyDZCXXXOZWYZTGM-MSOLQXFVSA-N
XLogP2.60
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
CID 91777302
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
CID 91795862
2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 133267808
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
CID 146040090
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 91769067
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 133260459
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
5,7-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 91797859
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide (CID 90647424) is 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc(N)nc1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide?
The InChIKey is DZCXXXOZWYZTGM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14(2)8-11-28-18-9-10-27-13-17(18)24-20(26)16-12-23-21(22)25-19(16)15-6-4-3-5-7-15/h3-8,12,17-18H,9-11,13H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-,18+/m1/s1.
What are the key properties of 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide?
2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 90647424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).