7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C16H18ClN5O2 — CID 164804616

IUPAC7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NCCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIInChI=1S/C16H18ClN5O2/c17-12-8-19-16(20-11-1-5-24-6-2-11)21-14(12)10-7-13-15(23)18-3-4-22(13)9-10/h7-9,11H,1-6H2,(H,18,23)(H,19,20,21)
InChIKeyRHNIIBOYUWBGRE-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.93
Rot. Bonds3

About 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 164804616) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID164804616
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NCCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIInChI=1S/C16H18ClN5O2/c17-12-8-19-16(20-11-1-5-24-6-2-11)21-14(12)10-7-13-15(23)18-3-4-22(13)9-10/h7-9,11H,1-6H2,(H,18,23)(H,19,20,21)
InChIKeyRHNIIBOYUWBGRE-UHFFFAOYSA-N
XLogP1.93
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 164804616) is 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NCCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc21.
What is the InChIKey of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is RHNIIBOYUWBGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c17-12-8-19-16(20-11-1-5-24-6-2-11)21-14(12)10-7-13-15(23)18-3-4-22(13)9-10/h7-9,11H,1-6H2,(H,18,23)(H,19,20,21).
What are the key properties of 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 347.81 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 164804616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).