(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid

C13H19N3O2 — CID 113388412

IUPAC(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCC(C)CCN(C)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H19N3O2/c1-10(2)6-7-16(3)13-14-8-11(9-15-13)4-5-12(17)18/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyBUROKVLCYQTTJE-SNAWJCMRSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds6

About (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 113388412) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID113388412
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESCC(C)CCN(C)c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C13H19N3O2/c1-10(2)6-7-16(3)13-14-8-11(9-15-13)4-5-12(17)18/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyBUROKVLCYQTTJE-SNAWJCMRSA-N
XLogP2.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.06
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-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
(E)-3-[2-(dipropylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 113388399
(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388417
3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76903971
(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633098
(E)-3-[2-[2-cyanoethyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388418
N-methyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrimidin-2-amine
CID 113388114
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 53395808
(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 103339644
3-[methyl-[5-(2-methylpropyl)pyrimidin-2-yl]amino]propanoic acid
CID 116977768
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid (CID 113388412) is (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid is CC(C)CCN(C)c1ncc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is BUROKVLCYQTTJE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(2)6-7-16(3)13-14-8-11(9-15-13)4-5-12(17)18/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 113388412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).