N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C27H30N4O3 — CID 46886117

IUPACN-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CCOCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-19(21-5-3-2-4-6-21)29-27-28-13-9-25(30-27)31(18-20-10-14-33-15-11-20)26(32)23-7-8-24-22(17-23)12-16-34-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H,28,29,30)/t19-/m0/s1
InChIKeyIBAMRTUVIGLWGW-IBGZPJMESA-N
MW458.56 g/mol
LogP4.66
Rot. Bonds7

About N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886117) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886117
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CCOCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-19(21-5-3-2-4-6-21)29-27-28-13-9-25(30-27)31(18-20-10-14-33-15-11-20)26(32)23-7-8-24-22(17-23)12-16-34-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H,28,29,30)/t19-/m0/s1
InChIKeyIBAMRTUVIGLWGW-IBGZPJMESA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886117) is N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CC2CCOCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.
What is the InChIKey of N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is IBAMRTUVIGLWGW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19(21-5-3-2-4-6-21)29-27-28-13-9-25(30-27)31(18-20-10-14-33-15-11-20)26(32)23-7-8-24-22(17-23)12-16-34-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).