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

C9H13N5O2 — CID 68578992

IUPAC2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESC[C@@H](CO)Nc1ncc2c(n1)NC(=O)NC2
InChIInChI=1S/C9H13N5O2/c1-5(4-15)12-8-10-2-6-3-11-9(16)14-7(6)13-8/h2,5,15H,3-4H2,1H3,(H3,10,11,12,13,14,16)/t5-/m0/s1
InChIKeyNPGAZBQDWAEAQM-YFKPBYRVSA-N
MW223.24 g/mol
LogP-0.10
Rot. Bonds3

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

2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (PubChem CID 68578992) 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]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
PubChem CID68578992
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESC[C@@H](CO)Nc1ncc2c(n1)NC(=O)NC2
InChIInChI=1S/C9H13N5O2/c1-5(4-15)12-8-10-2-6-3-11-9(16)14-7(6)13-8/h2,5,15H,3-4H2,1H3,(H3,10,11,12,13,14,16)/t5-/m0/s1
InChIKeyNPGAZBQDWAEAQM-YFKPBYRVSA-N
XLogP-0.10
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (CID 68578992) is 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is C[C@@H](CO)Nc1ncc2c(n1)NC(=O)NC2.
What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is NPGAZBQDWAEAQM-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-5(4-15)12-8-10-2-6-3-11-9(16)14-7(6)13-8/h2,5,15H,3-4H2,1H3,(H3,10,11,12,13,14,16)/t5-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 223.24 g/mol, XLogP of -0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 68578992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).