2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine

C18H21N3O3 — CID 40988055

IUPAC2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine
SMILESCOc1ccnc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C18H21N3O3/c1-22-17-7-8-19-18(20-17)21-9-2-4-14(21)13-5-6-15-16(12-13)24-11-3-10-23-15/h5-8,12,14H,2-4,9-11H2,1H3/t14-/m0/s1
InChIKeyPDUUJWLLQZLEHO-AWEZNQCLSA-N
MW327.38 g/mol
LogP2.99
Rot. Bonds3

About 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine (PubChem CID 40988055) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine
PubChem CID40988055
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine
SMILESCOc1ccnc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C18H21N3O3/c1-22-17-7-8-19-18(20-17)21-9-2-4-14(21)13-5-6-15-16(12-13)24-11-3-10-23-15/h5-8,12,14H,2-4,9-11H2,1H3/t14-/m0/s1
InChIKeyPDUUJWLLQZLEHO-AWEZNQCLSA-N
XLogP2.99
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine
CID 95264819
4-methoxy-2-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
CID 167992138
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 51116442
2-[(2R)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129476738
[1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 62593689
2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]-1H-benzimidazole
CID 97223902
2-[(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075977
(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 93274420
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 32799778
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 94023511
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 11937798
(3R)-3-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-1-(oxan-4-yl)piperidin-2-one
CID 97343887

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine (CID 40988055) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine.
What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine is COc1ccnc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
The InChIKey is PDUUJWLLQZLEHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-22-17-7-8-19-18(20-17)21-9-2-4-14(21)13-5-6-15-16(12-13)24-11-3-10-23-15/h5-8,12,14H,2-4,9-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine?
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine has a molecular weight of 327.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-methoxypyrimidine is sourced from PubChem (CID 40988055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).