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

C23H31N5O3 — CID 46886247

IUPACN-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNCCCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H31N5O3/c24-11-1-2-13-28(22(30)17-3-8-20-16(15-17)10-14-31-20)21-9-12-25-23(27-21)26-18-4-6-19(29)7-5-18/h3,8-9,12,15,18-19,29H,1-2,4-7,10-11,13-14,24H2,(H,25,26,27)
InChIKeyJKKOQOPEYQNMPA-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.51
Rot. Bonds8

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

N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886247) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886247
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNCCCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H31N5O3/c24-11-1-2-13-28(22(30)17-3-8-20-16(15-17)10-14-31-20)21-9-12-25-23(27-21)26-18-4-6-19(29)7-5-18/h3,8-9,12,15,18-19,29H,1-2,4-7,10-11,13-14,24H2,(H,25,26,27)
InChIKeyJKKOQOPEYQNMPA-UHFFFAOYSA-N
XLogP2.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886247) is N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is NCCCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is JKKOQOPEYQNMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c24-11-1-2-13-28(22(30)17-3-8-20-16(15-17)10-14-31-20)21-9-12-25-23(27-21)26-18-4-6-19(29)7-5-18/h3,8-9,12,15,18-19,29H,1-2,4-7,10-11,13-14,24H2,(H,25,26,27).
What are the key properties of N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).