N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide

C22H22N6O2 — CID 667016

IUPACN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1
InChIInChI=1S/C22H22N6O2/c1-14-12-15(2)26-22(25-14)28-21(27-20(29)19-8-5-11-30-19)23-10-9-16-13-24-18-7-4-3-6-17(16)18/h3-8,11-13,24H,9-10H2,1-2H3,(H2,23,25,26,27,28,29)
InChIKeyQWMMYDYTKDDDCJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.61
Rot. Bonds5

About N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide (PubChem CID 667016) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide
PubChem CID667016
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1
InChIInChI=1S/C22H22N6O2/c1-14-12-15(2)26-22(25-14)28-21(27-20(29)19-8-5-11-30-19)23-10-9-16-13-24-18-7-4-3-6-17(16)18/h3-8,11-13,24H,9-10H2,1-2H3,(H2,23,25,26,27,28,29)
InChIKeyQWMMYDYTKDDDCJ-UHFFFAOYSA-N
XLogP3.61
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide?
The IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide (CID 667016) is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide.
What is the SMILES notation for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide?
The canonical SMILES for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1.
What is the InChIKey of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide?
The InChIKey is QWMMYDYTKDDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-12-15(2)26-22(25-14)28-21(27-20(29)19-8-5-11-30-19)23-10-9-16-13-24-18-7-4-3-6-17(16)18/h3-8,11-13,24H,9-10H2,1-2H3,(H2,23,25,26,27,28,29).
What are the key properties of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide?
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]furan-2-carboxamide is sourced from PubChem (CID 667016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).