2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

C10H15N5O4 — CID 68578960

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(NC(CO)(CO)CO)nc2N1
InChIInChI=1S/C10H15N5O4/c16-3-10(4-17,5-18)15-8-11-1-6-2-12-9(19)14-7(6)13-8/h1,16-18H,2-5H2,(H3,11,12,13,14,15,19)
InChIKeyXZDPMHGCWLTCHO-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.76
Rot. Bonds5

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (PubChem CID 68578960) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
PubChem CID68578960
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(NC(CO)(CO)CO)nc2N1
InChIInChI=1S/C10H15N5O4/c16-3-10(4-17,5-18)15-8-11-1-6-2-12-9(19)14-7(6)13-8/h1,16-18H,2-5H2,(H3,11,12,13,14,15,19)
InChIKeyXZDPMHGCWLTCHO-UHFFFAOYSA-N
XLogP-1.76
TPSA139.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (CID 68578960) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is O=C1NCc2cnc(NC(CO)(CO)CO)nc2N1.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is XZDPMHGCWLTCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c16-3-10(4-17,5-18)15-8-11-1-6-2-12-9(19)14-7(6)13-8/h1,16-18H,2-5H2,(H3,11,12,13,14,15,19).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 269.26 g/mol, XLogP of -1.76, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 68578960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).