(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one

C16H25N5O2 — CID 131947598

IUPAC(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one
SMILESCN(C)c1ncc(/C=C/C(=O)N2C[C@H](N(C)C)C[C@H]2CO)cn1
InChIInChI=1S/C16H25N5O2/c1-19(2)13-7-14(11-22)21(10-13)15(23)6-5-12-8-17-16(18-9-12)20(3)4/h5-6,8-9,13-14,22H,7,10-11H2,1-4H3/b6-5+/t13-,14+/m1/s1
InChIKeyZYAJZDHRKQPNGX-IHDARNGBSA-N
MW319.41 g/mol
LogP0.08
Rot. Bonds5

About (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one

(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one (PubChem CID 131947598) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one
PubChem CID131947598
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one
SMILESCN(C)c1ncc(/C=C/C(=O)N2C[C@H](N(C)C)C[C@H]2CO)cn1
InChIInChI=1S/C16H25N5O2/c1-19(2)13-7-14(11-22)21(10-13)15(23)6-5-12-8-17-16(18-9-12)20(3)4/h5-6,8-9,13-14,22H,7,10-11H2,1-4H3/b6-5+/t13-,14+/m1/s1
InChIKeyZYAJZDHRKQPNGX-IHDARNGBSA-N
XLogP0.08
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one (CID 131947598) is (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one is CN(C)c1ncc(/C=C/C(=O)N2C[C@H](N(C)C)C[C@H]2CO)cn1.
What is the InChIKey of (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one?
The InChIKey is ZYAJZDHRKQPNGX-IHDARNGBSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19(2)13-7-14(11-22)21(10-13)15(23)6-5-12-8-17-16(18-9-12)20(3)4/h5-6,8-9,13-14,22H,7,10-11H2,1-4H3/b6-5+/t13-,14+/m1/s1.
What are the key properties of (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one?
(E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one has a molecular weight of 319.41 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 131947598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).