4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one

C9H15N3O5 — CID 136866837

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(CO)(CO)CO)nc[nH]c1=O
InChIInChI=1S/C9H15N3O5/c1-17-6-7(10-5-11-8(6)16)12-9(2-13,3-14)4-15/h5,13-15H,2-4H2,1H3,(H2,10,11,12,16)
InChIKeyJJOWIDRNRLEQET-UHFFFAOYSA-N
MW245.23 g/mol
LogP-2.09
Rot. Bonds6

About 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136866837) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136866837
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(CO)(CO)CO)nc[nH]c1=O
InChIInChI=1S/C9H15N3O5/c1-17-6-7(10-5-11-8(6)16)12-9(2-13,3-14)4-15/h5,13-15H,2-4H2,1H3,(H2,10,11,12,16)
InChIKeyJJOWIDRNRLEQET-UHFFFAOYSA-N
XLogP-2.09
TPSA127.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one (CID 136866837) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC(CO)(CO)CO)nc[nH]c1=O.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JJOWIDRNRLEQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5/c1-17-6-7(10-5-11-8(6)16)12-9(2-13,3-14)4-15/h5,13-15H,2-4H2,1H3,(H2,10,11,12,16).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 245.23 g/mol, XLogP of -2.09, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136866837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).