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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Related Compounds

3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 73292722
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 71270140
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzene-1,3-diamine
CID 86677231
2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide
CID 142342747
(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide
CID 142342870
3-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(3-morpholin-4-ylpropoxy)benzene-1,3-diamine
CID 118912937
methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 155176447
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692
1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
CID 142342796
N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 56599292
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
CID 155176362
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 155176369

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).