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

C25H26N4O2 — CID 46886115

IUPACN-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H26N4O2/c1-17(19-5-3-2-4-6-19)27-25-26-13-11-23(28-25)29(16-18-7-8-18)24(30)21-9-10-22-20(15-21)12-14-31-22/h2-6,9-11,13,15,17-18H,7-8,12,14,16H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyHKNWWEOEVFHVRS-KRWDZBQOSA-N
MW414.51 g/mol
LogP4.64
Rot. Bonds7

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

N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886115) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886115
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIInChI=1S/C25H26N4O2/c1-17(19-5-3-2-4-6-19)27-25-26-13-11-23(28-25)29(16-18-7-8-18)24(30)21-9-10-22-20(15-21)12-14-31-22/h2-6,9-11,13,15,17-18H,7-8,12,14,16H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyHKNWWEOEVFHVRS-KRWDZBQOSA-N
XLogP4.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886115) is N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CC2CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is HKNWWEOEVFHVRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(19-5-3-2-4-6-19)27-25-26-13-11-23(28-25)29(16-18-7-8-18)24(30)21-9-10-22-20(15-21)12-14-31-22/h2-6,9-11,13,15,17-18H,7-8,12,14,16H2,1H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).