1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine

C23H25ClN6O2 — CID 118913189

IUPAC1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
SMILESCOc1cc(OCCN(C)C)c(N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C23H25ClN6O2/c1-30(2)8-9-32-20-11-21(31-3)19(10-17(20)25)28-23-27-13-16(24)22(29-23)15-12-26-18-7-5-4-6-14(15)18/h4-7,10-13,26H,8-9,25H2,1-3H3,(H,27,28,29)
InChIKeyMBABJHDLSFKHCY-UHFFFAOYSA-N
MW452.95 g/mol
LogP4.55
Rot. Bonds8

About 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine

1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine (PubChem CID 118913189) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
PubChem CID118913189
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
SMILESCOc1cc(OCCN(C)C)c(N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C23H25ClN6O2/c1-30(2)8-9-32-20-11-21(31-3)19(10-17(20)25)28-23-27-13-16(24)22(29-23)15-12-26-18-7-5-4-6-14(15)18/h4-7,10-13,26H,8-9,25H2,1-3H3,(H,27,28,29)
InChIKeyMBABJHDLSFKHCY-UHFFFAOYSA-N
XLogP4.55
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine?
The IUPAC name of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine (CID 118913189) is 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine?
The canonical SMILES for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine is COc1cc(OCCN(C)C)c(N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine?
The InChIKey is MBABJHDLSFKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-30(2)8-9-32-20-11-21(31-3)19(10-17(20)25)28-23-27-13-16(24)22(29-23)15-12-26-18-7-5-4-6-14(15)18/h4-7,10-13,26H,8-9,25H2,1-3H3,(H,27,28,29).
What are the key properties of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine?
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine has a molecular weight of 452.95 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine is sourced from PubChem (CID 118913189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).