3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

C23H23N5O2 — CID 118141353

IUPAC3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILESCOCc1cnc(-c2c(C)[nH]c3cccc(C(N)=O)c23)nc1NCc1ccccc1
InChIInChI=1S/C23H23N5O2/c1-14-19(20-17(21(24)29)9-6-10-18(20)27-14)23-26-12-16(13-30-2)22(28-23)25-11-15-7-4-3-5-8-15/h3-10,12,27H,11,13H2,1-2H3,(H2,24,29)(H,25,26,28)
InChIKeyKCOVJBHLTTXABM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.79
Rot. Bonds7

About 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (PubChem CID 118141353) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
PubChem CID118141353
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILESCOCc1cnc(-c2c(C)[nH]c3cccc(C(N)=O)c23)nc1NCc1ccccc1
InChIInChI=1S/C23H23N5O2/c1-14-19(20-17(21(24)29)9-6-10-18(20)27-14)23-26-12-16(13-30-2)22(28-23)25-11-15-7-4-3-5-8-15/h3-10,12,27H,11,13H2,1-2H3,(H2,24,29)(H,25,26,28)
InChIKeyKCOVJBHLTTXABM-UHFFFAOYSA-N
XLogP3.79
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CID 118141353) is 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide is COCc1cnc(-c2c(C)[nH]c3cccc(C(N)=O)c23)nc1NCc1ccccc1.
What is the InChIKey of 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
The InChIKey is KCOVJBHLTTXABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14-19(20-17(21(24)29)9-6-10-18(20)27-14)23-26-12-16(13-30-2)22(28-23)25-11-15-7-4-3-5-8-15/h3-10,12,27H,11,13H2,1-2H3,(H2,24,29)(H,25,26,28).
What are the key properties of 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide?
3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide is sourced from PubChem (CID 118141353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).