(5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol

C24H18ClN3O2 — CID 98199437

IUPAC(5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1[C@H]2c1ccccc1Cl
InChIInChI=1S/C24H18ClN3O2/c25-19-9-5-4-8-17(19)21-18-11-10-16(29)12-20(18)30-24-22(21)23(26)28(14-27-24)13-15-6-2-1-3-7-15/h1-12,14,21,26,29H,13H2/b26-23-/t21-/m1/s1
InChIKeyHZAWMLFAFGMAEU-IHNLPELVSA-N
MW415.88 g/mol
LogP5.06
Rot. Bonds3

About (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol

(5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol (PubChem CID 98199437) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol.

Molecular Properties

Compound Name(5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
PubChem CID98199437
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name(5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1[C@H]2c1ccccc1Cl
InChIInChI=1S/C24H18ClN3O2/c25-19-9-5-4-8-17(19)21-18-11-10-16(29)12-20(18)30-24-22(21)23(26)28(14-27-24)13-15-6-2-1-3-7-15/h1-12,14,21,26,29H,13H2/b26-23-/t21-/m1/s1
InChIKeyHZAWMLFAFGMAEU-IHNLPELVSA-N
XLogP5.06
TPSA71.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The IUPAC name of (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol (CID 98199437) is (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol.
What is the SMILES notation for (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The canonical SMILES for (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol is [H]/N=c1/c2c(ncn1Cc1ccccc1)Oc1cc(O)ccc1[C@H]2c1ccccc1Cl.
What is the InChIKey of (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
The InChIKey is HZAWMLFAFGMAEU-IHNLPELVSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c25-19-9-5-4-8-17(19)21-18-11-10-16(29)12-20(18)30-24-22(21)23(26)28(14-27-24)13-15-6-2-1-3-7-15/h1-12,14,21,26,29H,13H2/b26-23-/t21-/m1/s1.
What are the key properties of (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol?
(5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol has a molecular weight of 415.88 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-benzyl-5-(2-chlorophenyl)-4-imino-5H-chromeno[2,3-d]pyrimidin-8-ol is sourced from PubChem (CID 98199437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).