3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine

C20H17N3O4 — CID 134848745

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccc3c(c1)OCO3)Oc1c(cccc1OC)C2
InChIInChI=1S/C20H17N3O4/c1-24-16-4-2-3-13-8-14-19(21)23(10-22-20(14)27-18(13)16)9-12-5-6-15-17(7-12)26-11-25-15/h2-7,10,21H,8-9,11H2,1H3/b21-19-
InChIKeyAEQQYBDUQKXQGK-VZCXRCSSSA-N
MW363.37 g/mol
LogP2.84
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine

3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine (PubChem CID 134848745) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine
PubChem CID134848745
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(ncn1Cc1ccc3c(c1)OCO3)Oc1c(cccc1OC)C2
InChIInChI=1S/C20H17N3O4/c1-24-16-4-2-3-13-8-14-19(21)23(10-22-20(14)27-18(13)16)9-12-5-6-15-17(7-12)26-11-25-15/h2-7,10,21H,8-9,11H2,1H3/b21-19-
InChIKeyAEQQYBDUQKXQGK-VZCXRCSSSA-N
XLogP2.84
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine;hydrochloride
CID 137640029
N-(5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-ylidene)propanamide
CID 155542144
N-(5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-ylidene)hexanamide
CID 155552574
N-(5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-ylidene)butanamide
CID 155561185
N-(5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-ylidene)pentanamide
CID 155565669
N-(5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-ylidene)acetamide
CID 155567644
4-imino-2-(4-isopropoxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]dioxolo[4,5-g]pyrido[2,1-a]isoquinoline-3-carbonitrile
CID 17581883
10-benzyl-12-(3,4-dimethoxyphenyl)-10,12-dihydro-11H-benzo[5,6]chromeno[2,3-d]pyrimidin-11-imine
CID 3896772
Benzenecarboximidamide, N-(2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)ethyl)-4-ethoxy-, monohydrochloride
CID 3079371
5-Benzo[1,3]dioxol-5-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 9971461
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydroisoquinolin-1-amine;sulfuric acid
CID 12349052
5,7,17,19-Tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaen-14-imine
CID 155568912

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine (CID 134848745) is 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(ncn1Cc1ccc3c(c1)OCO3)Oc1c(cccc1OC)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine?
The InChIKey is AEQQYBDUQKXQGK-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-24-16-4-2-3-13-8-14-19(21)23(10-22-20(14)27-18(13)16)9-12-5-6-15-17(7-12)26-11-25-15/h2-7,10,21H,8-9,11H2,1H3/b21-19-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine?
3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine has a molecular weight of 363.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-5H-chromeno[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 134848745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).