2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol

C8H17N3O2 — CID 130914635

IUPAC2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol
SMILESCN1CCCN=C1NC(CO)CO
InChIInChI=1S/C8H17N3O2/c1-11-4-2-3-9-8(11)10-7(5-12)6-13/h7,12-13H,2-6H2,1H3,(H,9,10)
InChIKeyMKBVRAJOBGWYEW-UHFFFAOYSA-N
MW187.24 g/mol
LogP-1.38
Rot. Bonds3

About 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol

2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol (PubChem CID 130914635) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol
PubChem CID130914635
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol
SMILESCN1CCCN=C1NC(CO)CO
InChIInChI=1S/C8H17N3O2/c1-11-4-2-3-9-8(11)10-7(5-12)6-13/h7,12-13H,2-6H2,1H3,(H,9,10)
InChIKeyMKBVRAJOBGWYEW-UHFFFAOYSA-N
XLogP-1.38
TPSA68.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol (CID 130914635) is 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol is CN1CCCN=C1NC(CO)CO.
What is the InChIKey of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol?
The InChIKey is MKBVRAJOBGWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-11-4-2-3-9-8(11)10-7(5-12)6-13/h7,12-13H,2-6H2,1H3,(H,9,10).
What are the key properties of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol?
2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol has a molecular weight of 187.24 g/mol, XLogP of -1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]propane-1,3-diol is sourced from PubChem (CID 130914635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).