4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

C17H21N5 — CID 56867744

IUPAC4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
SMILESCCc1[nH]c2c(CNc3cc(N)ncn3)cc(C)cc2c1C
InChIInChI=1S/C17H21N5/c1-4-14-11(3)13-6-10(2)5-12(17(13)22-14)8-19-16-7-15(18)20-9-21-16/h5-7,9,22H,4,8H2,1-3H3,(H3,18,19,20,21)
InChIKeyNFPZPIVZSNHXPA-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.33
Rot. Bonds4

About 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 56867744) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
PubChem CID56867744
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
SMILESCCc1[nH]c2c(CNc3cc(N)ncn3)cc(C)cc2c1C
InChIInChI=1S/C17H21N5/c1-4-14-11(3)13-6-10(2)5-12(17(13)22-14)8-19-16-7-15(18)20-9-21-16/h5-7,9,22H,4,8H2,1-3H3,(H3,18,19,20,21)
InChIKeyNFPZPIVZSNHXPA-UHFFFAOYSA-N
XLogP3.33
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine (CID 56867744) is 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine is CCc1[nH]c2c(CNc3cc(N)ncn3)cc(C)cc2c1C.
What is the InChIKey of 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is NFPZPIVZSNHXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-4-14-11(3)13-6-10(2)5-12(17(13)22-14)8-19-16-7-15(18)20-9-21-16/h5-7,9,22H,4,8H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine?
4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 56867744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).