3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione

C14H12ClN5O3 — CID 166323729

IUPAC3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(NCCn2c(=O)[nH]c3ccccc3c2=O)ncc1Cl
InChIInChI=1S/C14H12ClN5O3/c15-9-7-17-13(19-11(9)21)16-5-6-20-12(22)8-3-1-2-4-10(8)18-14(20)23/h1-4,7H,5-6H2,(H,18,23)(H2,16,17,19,21)
InChIKeyPOSDOYBNVVBLOK-UHFFFAOYSA-N
MW333.74 g/mol
LogP0.54
Rot. Bonds4

About 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione

3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione (PubChem CID 166323729) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione
PubChem CID166323729
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(NCCn2c(=O)[nH]c3ccccc3c2=O)ncc1Cl
InChIInChI=1S/C14H12ClN5O3/c15-9-7-17-13(19-11(9)21)16-5-6-20-12(22)8-3-1-2-4-10(8)18-14(20)23/h1-4,7H,5-6H2,(H,18,23)(H2,16,17,19,21)
InChIKeyPOSDOYBNVVBLOK-UHFFFAOYSA-N
XLogP0.54
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione (CID 166323729) is 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione is O=c1[nH]c(NCCn2c(=O)[nH]c3ccccc3c2=O)ncc1Cl.
What is the InChIKey of 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is POSDOYBNVVBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c15-9-7-17-13(19-11(9)21)16-5-6-20-12(22)8-3-1-2-4-10(8)18-14(20)23/h1-4,7H,5-6H2,(H,18,23)(H2,16,17,19,21).
What are the key properties of 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione?
3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 333.74 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166323729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).