N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C23H30N4O2 — CID 135294600

IUPACN-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1
InChIInChI=1S/C23H30N4O2/c1-15(2)29-19-13-27(14-19)23(28)26-22-7-5-4-6-17-12-18(8-9-20(17)22)21-10-11-24-16(3)25-21/h8-12,15,19,22H,4-7,13-14H2,1-3H3,(H,26,28)
InChIKeyPSBKZWRXHWEAEA-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.04
Rot. Bonds4

About N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 135294600) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
PubChem CID135294600
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
SMILESCc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1
InChIInChI=1S/C23H30N4O2/c1-15(2)29-19-13-27(14-19)23(28)26-22-7-5-4-6-17-12-18(8-9-20(17)22)21-10-11-24-16(3)25-21/h8-12,15,19,22H,4-7,13-14H2,1-3H3,(H,26,28)
InChIKeyPSBKZWRXHWEAEA-UHFFFAOYSA-N
XLogP4.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 135294600) is N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1nccc(-c2ccc3c(c2)CCCCC3NC(=O)N2CC(OC(C)C)C2)n1.
What is the InChIKey of N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is PSBKZWRXHWEAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15(2)29-19-13-27(14-19)23(28)26-22-7-5-4-6-17-12-18(8-9-20(17)22)21-10-11-24-16(3)25-21/h8-12,15,19,22H,4-7,13-14H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 135294600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).