1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C25H26N6O3 — CID 71681908

IUPAC1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)cc4c32)CCO1
InChIInChI=1S/C25H26N6O3/c1-4-18-10-17(7-8-33-18)31-23-19-9-15(20-13-29(2)14-26-20)5-6-21(19)34-24(23)22(28-25(31)32)16-11-27-30(3)12-16/h5-6,9,11-14,17-18H,4,7-8,10H2,1-3H3/t17-,18-/m0/s1
InChIKeyUBEMIKYVMRKEJZ-ROUUACIJSA-N
MW458.52 g/mol
LogP4.07
Rot. Bonds4

About 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71681908) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71681908
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)cc4c32)CCO1
InChIInChI=1S/C25H26N6O3/c1-4-18-10-17(7-8-33-18)31-23-19-9-15(20-13-29(2)14-26-20)5-6-21(19)34-24(23)22(28-25(31)32)16-11-27-30(3)12-16/h5-6,9,11-14,17-18H,4,7-8,10H2,1-3H3/t17-,18-/m0/s1
InChIKeyUBEMIKYVMRKEJZ-ROUUACIJSA-N
XLogP4.07
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71681908) is 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)cc4c32)CCO1.
What is the InChIKey of 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is UBEMIKYVMRKEJZ-ROUUACIJSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-4-18-10-17(7-8-33-18)31-23-19-9-15(20-13-29(2)14-26-20)5-6-21(19)34-24(23)22(28-25(31)32)16-11-27-30(3)12-16/h5-6,9,11-14,17-18H,4,7-8,10H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 458.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-ethyloxan-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71681908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).