N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C20H27N5O2 — CID 46886246

IUPACN-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C20H27N5O2/c1-14(2)23-20-22-10-7-18(24-20)25(11-4-3-9-21)19(26)16-5-6-17-15(13-16)8-12-27-17/h5-7,10,13-14H,3-4,8-9,11-12,21H2,1-2H3,(H,22,23,24)
InChIKeyCTOTVRZVWQNAST-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.62
Rot. Bonds8

About N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886246) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886246
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C20H27N5O2/c1-14(2)23-20-22-10-7-18(24-20)25(11-4-3-9-21)19(26)16-5-6-17-15(13-16)8-12-27-17/h5-7,10,13-14H,3-4,8-9,11-12,21H2,1-2H3,(H,22,23,24)
InChIKeyCTOTVRZVWQNAST-UHFFFAOYSA-N
XLogP2.62
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886246) is N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is CC(C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is CTOTVRZVWQNAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14(2)23-20-22-10-7-18(24-20)25(11-4-3-9-21)19(26)16-5-6-17-15(13-16)8-12-27-17/h5-7,10,13-14H,3-4,8-9,11-12,21H2,1-2H3,(H,22,23,24).
What are the key properties of N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).