4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine

C24H27N7 — CID 68911721

IUPAC4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCNC2)n1
InChIInChI=1S/C24H27N7/c25-24-29-15-21(23(30-24)27-9-4-11-31-12-10-26-16-31)18-6-3-5-17(13-18)20-14-28-22-8-2-1-7-19(20)22/h1-3,5-8,13-15,26,28H,4,9-12,16H2,(H3,25,27,29,30)
InChIKeyOHUQCQGUWVILGO-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.54
Rot. Bonds7

About 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine

4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 68911721) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID68911721
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCNC2)n1
InChIInChI=1S/C24H27N7/c25-24-29-15-21(23(30-24)27-9-4-11-31-12-10-26-16-31)18-6-3-5-17(13-18)20-14-28-22-8-2-1-7-19(20)22/h1-3,5-8,13-15,26,28H,4,9-12,16H2,(H3,25,27,29,30)
InChIKeyOHUQCQGUWVILGO-UHFFFAOYSA-N
XLogP3.54
TPSA94.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68920042
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68912029
4-N-[3-(4,5-dihydroimidazol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68914823
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 142697986
5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
CID 68914806
4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 68906432
2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798522
5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68903360
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68919880
5-[3-(3-methylphenyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 68920820
5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 68862429
5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68912146

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine (CID 68911721) is 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCNC2)n1.
What is the InChIKey of 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OHUQCQGUWVILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c25-24-29-15-21(23(30-24)27-9-4-11-31-12-10-26-16-31)18-6-3-5-17(13-18)20-14-28-22-8-2-1-7-19(20)22/h1-3,5-8,13-15,26,28H,4,9-12,16H2,(H3,25,27,29,30).
What are the key properties of 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 413.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).