(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid

C13H19N3O2 — CID 113388399

IUPAC(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
SMILESCCCN(CCC)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H19N3O2/c1-3-7-16(8-4-2)13-14-9-11(10-15-13)5-6-12(17)18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyDQQXPISZXDGBHM-AATRIKPKSA-N
MW249.31 g/mol
LogP2.20
Rot. Bonds7

About (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 113388399) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID113388399
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
SMILESCCCN(CCC)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H19N3O2/c1-3-7-16(8-4-2)13-14-9-11(10-15-13)5-6-12(17)18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyDQQXPISZXDGBHM-AATRIKPKSA-N
XLogP2.20
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388418
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 103339644
(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388417
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
N-butyl-2-(dipropylamino)-N-methylpyrimidine-5-carboxamide
CID 109263866
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 53395808
2-(dipropylamino)-N-methyl-N-phenylpyrimidine-5-carboxamide
CID 109264652
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633392
2-(dipropylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181799

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid (CID 113388399) is (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid is CCCN(CCC)c1ncc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is DQQXPISZXDGBHM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-7-16(8-4-2)13-14-9-11(10-15-13)5-6-12(17)18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 113388399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).