2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

C26H37N5 — CID 70128482

IUPAC2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCCCN(CCC)c1nc(CN)nc2c1c1c(n2-c2c(C)cc(C)cc2C)CCCC1
InChIInChI=1S/C26H37N5/c1-6-12-30(13-7-2)25-23-20-10-8-9-11-21(20)31(26(23)29-22(16-27)28-25)24-18(4)14-17(3)15-19(24)5/h14-15H,6-13,16,27H2,1-5H3
InChIKeyCMLRDWXMKJSKEB-UHFFFAOYSA-N
MW419.62 g/mol
LogP5.31
Rot. Bonds7

About 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (PubChem CID 70128482) has the molecular formula C26H37N5 and a molecular weight of 419.62 g/mol. Its IUPAC name is 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
PubChem CID70128482
Molecular FormulaC26H37N5
Molecular Weight419.62 g/mol
Exact Mass419.30
IUPAC Name2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESCCCN(CCC)c1nc(CN)nc2c1c1c(n2-c2c(C)cc(C)cc2C)CCCC1
InChIInChI=1S/C26H37N5/c1-6-12-30(13-7-2)25-23-20-10-8-9-11-21(20)31(26(23)29-22(16-27)28-25)24-18(4)14-17(3)15-19(24)5/h14-15H,6-13,16,27H2,1-5H3
InChIKeyCMLRDWXMKJSKEB-UHFFFAOYSA-N
XLogP5.31
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (CID 70128482) is 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is CCCN(CCC)c1nc(CN)nc2c1c1c(n2-c2c(C)cc(C)cc2C)CCCC1.
What is the InChIKey of 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The InChIKey is CMLRDWXMKJSKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5/c1-6-12-30(13-7-2)25-23-20-10-8-9-11-21(20)31(26(23)29-22(16-27)28-25)24-18(4)14-17(3)15-19(24)5/h14-15H,6-13,16,27H2,1-5H3.
What are the key properties of 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine has a molecular weight of 419.62 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N,N-dipropyl-9-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 70128482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).