N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine

C25H22N6O4 — CID 58414368

IUPACN-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2[nH]c3ncnc(Nc4ncc(CCc5ccc6c(c5)OCO6)cn4)c3c2cc1OC
InChIInChI=1S/C25H22N6O4/c1-32-19-8-16-17(9-20(19)33-2)30-23-22(16)24(29-12-28-23)31-25-26-10-15(11-27-25)4-3-14-5-6-18-21(7-14)35-13-34-18/h5-12H,3-4,13H2,1-2H3,(H2,26,27,28,29,30,31)
InChIKeyOZSKMLKPLDKVFA-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.18
Rot. Bonds7

About N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine

N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 58414368) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID58414368
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2[nH]c3ncnc(Nc4ncc(CCc5ccc6c(c5)OCO6)cn4)c3c2cc1OC
InChIInChI=1S/C25H22N6O4/c1-32-19-8-16-17(9-20(19)33-2)30-23-22(16)24(29-12-28-23)31-25-26-10-15(11-27-25)4-3-14-5-6-18-21(7-14)35-13-34-18/h5-12H,3-4,13H2,1-2H3,(H2,26,27,28,29,30,31)
InChIKeyOZSKMLKPLDKVFA-UHFFFAOYSA-N
XLogP4.18
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
CID 59020544
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
CID 22541749
2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11562471
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 21002962
N-[2-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]-1,3-thiazol-5-yl]-4-methylpiperazine-1-carbothioamide
CID 59020601
4-[3-(1,3-benzodioxol-5-yl)propyl]-6,7,8-trimethoxyquinazolin-2-amine
CID 150246554
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
CID 14293777
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
(Z)-3-[(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)amino]prop-2-enimidamide
CID 143037444
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine (CID 58414368) is N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2[nH]c3ncnc(Nc4ncc(CCc5ccc6c(c5)OCO6)cn4)c3c2cc1OC.
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is OZSKMLKPLDKVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-32-19-8-16-17(9-20(19)33-2)30-23-22(16)24(29-12-28-23)31-25-26-10-15(11-27-25)4-3-14-5-6-18-21(7-14)35-13-34-18/h5-12H,3-4,13H2,1-2H3,(H2,26,27,28,29,30,31).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine?
N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 470.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-yl)ethyl]pyrimidin-2-yl]-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 58414368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).