2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one

C9H13N5O2 — CID 68578995

IUPAC2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@@H](CO)Nc1ncc2c(n1)NCNC2=O
InChIInChI=1S/C9H13N5O2/c1-5(3-15)13-9-10-2-6-7(14-9)11-4-12-8(6)16/h2,5,15H,3-4H2,1H3,(H,12,16)(H2,10,11,13,14)/t5-/m0/s1
InChIKeyYVTHJSMJIWFHJU-YFKPBYRVSA-N
MW223.24 g/mol
LogP-0.62
Rot. Bonds3

About 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one

2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 68578995) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID68578995
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESC[C@@H](CO)Nc1ncc2c(n1)NCNC2=O
InChIInChI=1S/C9H13N5O2/c1-5(3-15)13-9-10-2-6-7(14-9)11-4-12-8(6)16/h2,5,15H,3-4H2,1H3,(H,12,16)(H2,10,11,13,14)/t5-/m0/s1
InChIKeyYVTHJSMJIWFHJU-YFKPBYRVSA-N
XLogP-0.62
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 68578995) is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is C[C@@H](CO)Nc1ncc2c(n1)NCNC2=O.
What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is YVTHJSMJIWFHJU-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-5(3-15)13-9-10-2-6-7(14-9)11-4-12-8(6)16/h2,5,15H,3-4H2,1H3,(H,12,16)(H2,10,11,13,14)/t5-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 223.24 g/mol, XLogP of -0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 68578995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).