[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone

C21H27N5O2 — CID 110245604

IUPAC[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
SMILESCN(C)Cc1ccc(C(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-24(2)14-16-3-5-17(6-4-16)20(27)25-8-10-26(11-9-25)21-22-13-18-15-28-12-7-19(18)23-21/h3-6,13H,7-12,14-15H2,1-2H3
InChIKeyRGLYEQDXMNXUTB-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.57
Rot. Bonds4

About [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone

[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone (PubChem CID 110245604) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
PubChem CID110245604
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
SMILESCN(C)Cc1ccc(C(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-24(2)14-16-3-5-17(6-4-16)20(27)25-8-10-26(11-9-25)21-22-13-18-15-28-12-7-19(18)23-21/h3-6,13H,7-12,14-15H2,1-2H3
InChIKeyRGLYEQDXMNXUTB-UHFFFAOYSA-N
XLogP1.57
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?
The IUPAC name of [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone (CID 110245604) is [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone.
What is the SMILES notation for [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?
The canonical SMILES for [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone is CN(C)Cc1ccc(C(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1.
What is the InChIKey of [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?
The InChIKey is RGLYEQDXMNXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-24(2)14-16-3-5-17(6-4-16)20(27)25-8-10-26(11-9-25)21-22-13-18-15-28-12-7-19(18)23-21/h3-6,13H,7-12,14-15H2,1-2H3.
What are the key properties of [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?
[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone has a molecular weight of 381.48 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-[4-[(dimethylamino)methyl]phenyl]methanone is sourced from PubChem (CID 110245604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).