N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

C17H20N4O3 — CID 72924871

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NCc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C17H20N4O3/c1-2-18-17-20-10-13(11-21-17)16(22)19-9-12-4-5-14-15(8-12)24-7-3-6-23-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyHZQOQXCXXMRHCO-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.00
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide (PubChem CID 72924871) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
PubChem CID72924871
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NCc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C17H20N4O3/c1-2-18-17-20-10-13(11-21-17)16(22)19-9-12-4-5-14-15(8-12)24-7-3-6-23-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyHZQOQXCXXMRHCO-UHFFFAOYSA-N
XLogP2.00
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
2-(ethylamino)-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
CID 72860213
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide
CID 164692396
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide (CID 72924871) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide is CCNc1ncc(C(=O)NCc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
The InChIKey is HZQOQXCXXMRHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-18-17-20-10-13(11-21-17)16(22)19-9-12-4-5-14-15(8-12)24-7-3-6-23-14/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 72924871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).