2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide

C18H22N4O4 — CID 135992534

IUPAC2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
SMILESCCC(NC(=O)Cc1nc(N)cc(=O)[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N4O4/c1-2-12(11-4-5-13-14(8-11)26-7-3-6-25-13)20-18(24)10-16-21-15(19)9-17(23)22-16/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,20,24)(H3,19,21,22,23)
InChIKeyLDCHVVZGMVUPFU-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.32
Rot. Bonds5

About 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide

2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide (PubChem CID 135992534) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
PubChem CID135992534
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
SMILESCCC(NC(=O)Cc1nc(N)cc(=O)[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N4O4/c1-2-12(11-4-5-13-14(8-11)26-7-3-6-25-13)20-18(24)10-16-21-15(19)9-17(23)22-16/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,20,24)(H3,19,21,22,23)
InChIKeyLDCHVVZGMVUPFU-UHFFFAOYSA-N
XLogP1.32
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135992538
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
CID 92878295
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60538539
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 55953457
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 51966629
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 135637177
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
The IUPAC name of 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide (CID 135992534) is 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
The canonical SMILES for 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide is CCC(NC(=O)Cc1nc(N)cc(=O)[nH]1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
The InChIKey is LDCHVVZGMVUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-12(11-4-5-13-14(8-11)26-7-3-6-25-13)20-18(24)10-16-21-15(19)9-17(23)22-16/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,20,24)(H3,19,21,22,23).
What are the key properties of 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide has a molecular weight of 358.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide is sourced from PubChem (CID 135992534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).