(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid

C19H28N4O2 — CID 69340346

IUPAC(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid
SMILESCc1nc(NC2CCN(CC3CCCCC3)C2)ncc1/C=C/C(=O)O
InChIInChI=1S/C19H28N4O2/c1-14-16(7-8-18(24)25)11-20-19(21-14)22-17-9-10-23(13-17)12-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3,(H,24,25)(H,20,21,22)/b8-7+
InChIKeyOJMZKNUMYSKQMJ-BQYQJAHWSA-N
MW344.46 g/mol
LogP2.95
Rot. Bonds6

About (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid (PubChem CID 69340346) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid
PubChem CID69340346
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid
SMILESCc1nc(NC2CCN(CC3CCCCC3)C2)ncc1/C=C/C(=O)O
InChIInChI=1S/C19H28N4O2/c1-14-16(7-8-18(24)25)11-20-19(21-14)22-17-9-10-23(13-17)12-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3,(H,24,25)(H,20,21,22)/b8-7+
InChIKeyOJMZKNUMYSKQMJ-BQYQJAHWSA-N
XLogP2.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid (CID 69340346) is (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid is Cc1nc(NC2CCN(CC3CCCCC3)C2)ncc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is OJMZKNUMYSKQMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-16(7-8-18(24)25)11-20-19(21-14)22-17-9-10-23(13-17)12-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3,(H,24,25)(H,20,21,22)/b8-7+.
What are the key properties of (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 344.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-4-methylpyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69340346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).