N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C18H24ClN5 — CID 945022

IUPACN-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ncnc2c1[nH]c1ccc(Cl)cc12)C(C)C
InChIInChI=1S/C18H24ClN5/c1-11(2)24(12(3)4)8-7-20-18-17-16(21-10-22-18)14-9-13(19)5-6-15(14)23-17/h5-6,9-12,23H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyBBYWAKHSHVBRPU-UHFFFAOYSA-N
MW345.88 g/mol
LogP4.30
Rot. Bonds6

About N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 945022) has the molecular formula C18H24ClN5 and a molecular weight of 345.88 g/mol. Its IUPAC name is N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID945022
Molecular FormulaC18H24ClN5
Molecular Weight345.88 g/mol
Exact Mass345.17
IUPAC NameN-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ncnc2c1[nH]c1ccc(Cl)cc12)C(C)C
InChIInChI=1S/C18H24ClN5/c1-11(2)24(12(3)4)8-7-20-18-17-16(21-10-22-18)14-9-13(19)5-6-15(14)23-17/h5-6,9-12,23H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyBBYWAKHSHVBRPU-UHFFFAOYSA-N
XLogP4.30
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 945022) is N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1ncnc2c1[nH]c1ccc(Cl)cc12)C(C)C.
What is the InChIKey of N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is BBYWAKHSHVBRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5/c1-11(2)24(12(3)4)8-7-20-18-17-16(21-10-22-18)14-9-13(19)5-6-15(14)23-17/h5-6,9-12,23H,7-8H2,1-4H3,(H,20,21,22).
What are the key properties of N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 345.88 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 945022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).