(1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone

C16H21N5O2 — CID 102604341

IUPAC(1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
SMILESCc1nccc(CC2COCCN(C(=O)c3cnn(C)c3)C2)n1
InChIInChI=1S/C16H21N5O2/c1-12-17-4-3-15(19-12)7-13-9-21(5-6-23-11-13)16(22)14-8-18-20(2)10-14/h3-4,8,10,13H,5-7,9,11H2,1-2H3
InChIKeyBLJAFUQHZIKWMP-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.85
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone

(1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone (PubChem CID 102604341) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
PubChem CID102604341
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone
SMILESCc1nccc(CC2COCCN(C(=O)c3cnn(C)c3)C2)n1
InChIInChI=1S/C16H21N5O2/c1-12-17-4-3-15(19-12)7-13-9-21(5-6-23-11-13)16(22)14-8-18-20(2)10-14/h3-4,8,10,13H,5-7,9,11H2,1-2H3
InChIKeyBLJAFUQHZIKWMP-UHFFFAOYSA-N
XLogP0.85
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[6-[[6-(Methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 110272059
7-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56885013
1-methyl-N-[cis-3-(6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-1H-pyrazole-4-carboxamide
CID 91777854
7-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56887513
2-({2-methyl-7-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethanol
CID 56890143
4-morpholin-4-yl-7-[3-(1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56898442
2-methyl-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56899526
4-(3,6-dihydropyridin-1(2H)-yl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 56899812
4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56902802
7-[(3-methyl-1H-pyrazol-1-yl)acetyl]-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56906255
7-acetyl-2-(ethoxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56918482
4-(6-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-pyrimidinyl)morpholine
CID 70744269

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone (CID 102604341) is (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone is Cc1nccc(CC2COCCN(C(=O)c3cnn(C)c3)C2)n1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
The InChIKey is BLJAFUQHZIKWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-17-4-3-15(19-12)7-13-9-21(5-6-23-11-13)16(22)14-8-18-20(2)10-14/h3-4,8,10,13H,5-7,9,11H2,1-2H3.
What are the key properties of (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone?
(1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone has a molecular weight of 315.38 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 102604341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).