(5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine

C10H14N2 — CID 170010167

IUPAC(5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine
SMILESC#C/C=C1/C=NCN[C@H]1C(C)C
InChIInChI=1S/C10H14N2/c1-4-5-9-6-11-7-12-10(9)8(2)3/h1,5-6,8,10,12H,7H2,2-3H3/b9-5-/t10-/m0/s1
InChIKeyTWJJNMQKPGFEFO-BSKOKIOFSA-N
MW162.24 g/mol
LogP1.20
Rot. Bonds1

About (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine

(5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine (PubChem CID 170010167) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name(5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine
PubChem CID170010167
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine
SMILESC#C/C=C1/C=NCN[C@H]1C(C)C
InChIInChI=1S/C10H14N2/c1-4-5-9-6-11-7-12-10(9)8(2)3/h1,5-6,8,10,12H,7H2,2-3H3/b9-5-/t10-/m0/s1
InChIKeyTWJJNMQKPGFEFO-BSKOKIOFSA-N
XLogP1.20
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine?
The IUPAC name of (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine (CID 170010167) is (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine.
What is the SMILES notation for (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine?
The canonical SMILES for (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine is C#C/C=C1/C=NCN[C@H]1C(C)C.
What is the InChIKey of (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine?
The InChIKey is TWJJNMQKPGFEFO-BSKOKIOFSA-N. The full InChI is InChI=1S/C10H14N2/c1-4-5-9-6-11-7-12-10(9)8(2)3/h1,5-6,8,10,12H,7H2,2-3H3/b9-5-/t10-/m0/s1.
What are the key properties of (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine?
(5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine has a molecular weight of 162.24 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6S)-6-propan-2-yl-5-prop-2-ynylidene-2,6-dihydro-1H-pyrimidine is sourced from PubChem (CID 170010167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).