6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine

C24H27N5O — CID 3233128

IUPAC6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc2[nH]cc(CCNc3cc(-c4ccccc4CN(C)C)ncn3)c2c1
InChIInChI=1S/C24H27N5O/c1-29(2)15-18-6-4-5-7-20(18)23-13-24(28-16-27-23)25-11-10-17-14-26-22-9-8-19(30-3)12-21(17)22/h4-9,12-14,16,26H,10-11,15H2,1-3H3,(H,25,27,28)
InChIKeyDUCLXULIUPPPHP-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.35
Rot. Bonds8

About 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine

6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 3233128) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
PubChem CID3233128
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc2[nH]cc(CCNc3cc(-c4ccccc4CN(C)C)ncn3)c2c1
InChIInChI=1S/C24H27N5O/c1-29(2)15-18-6-4-5-7-20(18)23-13-24(28-16-27-23)25-11-10-17-14-26-22-9-8-19(30-3)12-21(17)22/h4-9,12-14,16,26H,10-11,15H2,1-3H3,(H,25,27,28)
InChIKeyDUCLXULIUPPPHP-UHFFFAOYSA-N
XLogP4.35
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine (CID 3233128) is 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine is COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4CN(C)C)ncn3)c2c1.
What is the InChIKey of 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is DUCLXULIUPPPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-29(2)15-18-6-4-5-7-20(18)23-13-24(28-16-27-23)25-11-10-17-14-26-22-9-8-19(30-3)12-21(17)22/h4-9,12-14,16,26H,10-11,15H2,1-3H3,(H,25,27,28).
What are the key properties of 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine?
6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 401.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(dimethylamino)methyl]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 3233128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).