N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine

C22H24N4O3 — CID 2015821

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
SMILESCCOc1ccc2[nH]c3c(NCCc4ccc(OC)c(OC)c4)ncnc3c2c1
InChIInChI=1S/C22H24N4O3/c1-4-29-15-6-7-17-16(12-15)20-21(26-17)22(25-13-24-20)23-10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H,23,24,25)
InChIKeyBEIGZMUAVKDCQI-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.18
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 2015821) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID2015821
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
SMILESCCOc1ccc2[nH]c3c(NCCc4ccc(OC)c(OC)c4)ncnc3c2c1
InChIInChI=1S/C22H24N4O3/c1-4-29-15-6-7-17-16(12-15)20-21(26-17)22(25-13-24-20)23-10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H,23,24,25)
InChIKeyBEIGZMUAVKDCQI-UHFFFAOYSA-N
XLogP4.18
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine (CID 2015821) is N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine is CCOc1ccc2[nH]c3c(NCCc4ccc(OC)c(OC)c4)ncnc3c2c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is BEIGZMUAVKDCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-4-29-15-6-7-17-16(12-15)20-21(26-17)22(25-13-24-20)23-10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H,23,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 392.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 2015821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).