butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione

C26H34N4O7 — CID 158897093

IUPACbutan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione
SMILESCCCCN.CCCCn1c(=O)[nH]c2ccc(OC)cc2c1=O.COc1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C13H16N2O3.C9H7NO4.C4H11N/c1-3-4-7-15-12(16)10-8-9(18-2)5-6-11(10)14-13(15)17;1-13-5-2-3-7-6(4-5)8(11)14-9(12)10-7;1-2-3-4-5/h5-6,8H,3-4,7H2,1-2H3,(H,14,17);2-4H,1H3,(H,10,12);2-5H2,1H3
InChIKeyJEYVLCDSSTVZHJ-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.73
Rot. Bonds7

About butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione

butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione (PubChem CID 158897093) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Namebutan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione
PubChem CID158897093
Molecular FormulaC26H34N4O7
Molecular Weight514.58 g/mol
Exact Mass514.24
IUPAC Namebutan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione
SMILESCCCCN.CCCCn1c(=O)[nH]c2ccc(OC)cc2c1=O.COc1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C13H16N2O3.C9H7NO4.C4H11N/c1-3-4-7-15-12(16)10-8-9(18-2)5-6-11(10)14-13(15)17;1-13-5-2-3-7-6(4-5)8(11)14-9(12)10-7;1-2-3-4-5/h5-6,8H,3-4,7H2,1-2H3,(H,14,17);2-4H,1H3,(H,10,12);2-5H2,1H3
InChIKeyJEYVLCDSSTVZHJ-UHFFFAOYSA-N
XLogP2.73
TPSA162.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-3-(3-phenylmethoxypropyl)-1H-quinazoline-2,4-dione
CID 118869707
3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 118886530
7-methoxy-1H-3,1-benzoxazine-2,4-dione
CID 14381997
CID 58223223
CID 58223223
3-butyl-6-nitro-1H-quinazoline-2,4-dione
CID 101422507
3-(furan-2-ylmethyl)-6-methoxy-1H-quinazoline-2,4-dione
CID 117261447
3-butyl-6-morpholin-4-yl-1H-quinazoline-2,4-dione
CID 6426241
3-butyl-5,6-dimethoxy-1H-quinazoline-2,4-dione
CID 54253740
bis(dioxosilane);4-methoxy-8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione;4-methoxy-14-(3-trimethoxysilylpropyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione;pentakis(3-trimethoxysilylpropan-1-amine)
CID 160587949
6-methoxy-3-(pyrrolidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262552
6,7-dimethoxy-3-propyl-1H-quinazoline-2,4-dione
CID 94075074
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione (CID 158897093) is butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione is CCCCN.CCCCn1c(=O)[nH]c2ccc(OC)cc2c1=O.COc1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is JEYVLCDSSTVZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.C9H7NO4.C4H11N/c1-3-4-7-15-12(16)10-8-9(18-2)5-6-11(10)14-13(15)17;1-13-5-2-3-7-6(4-5)8(11)14-9(12)10-7;1-2-3-4-5/h5-6,8H,3-4,7H2,1-2H3,(H,14,17);2-4H,1H3,(H,10,12);2-5H2,1H3.
What are the key properties of butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione?
butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 514.58 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;3-butyl-6-methoxy-1H-quinazoline-2,4-dione;6-methoxy-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 158897093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).