5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one

C8H12ClN3O2 — CID 136973594

IUPAC5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyPQQCDTSXSMDCKE-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.87
Rot. Bonds4

About 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136973594) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136973594
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyPQQCDTSXSMDCKE-UHFFFAOYSA-N
XLogP0.87
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one (CID 136973594) is 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one is COCC(C)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is PQQCDTSXSMDCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 217.66 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136973594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).